doi:10.1007/s13218-020-00648-9 doi:10.1021/acs.jced.9b00739 doi:10.5281/zenodo.3936795 Adham Hashibon Andrea Scotto di Minico Andreas Fiseni Barbara Andreon Barbora Planková (ORCID 0000-0002-3309-6809) Björn Schembera (ORCID 0000-0003-2860-6621) Christoph Niethammer Daniele Toti (ORCID 0000-0002-9668-6961) Emanuele Ghedini (ORCID 0000-0003-3805-8761) Esteban Bayro Kaiser (ORCID 0000-0002-5281-0836) Georg J. Schmitz (0000-0003-4065-9742) Gerhard Goldbeck (ORCID 0000-0002-4181-2852) Gianluca Boccardo (ORCID 0000-0003-1264-8237) Hauke Brüning Helge Krieg Ignacio Pagonabarraga Mora (ORCID 0000-0002-6187-5025) Jadran Vrabec (ORCID 0000-0002-7947-4051) Javier Díaz Brañas Jean-Pierre Minier Joshua D. Elliott (ORCID 0000-0002-0729-246X) Karel Šindelka (ORCID 0000-0003-3925-924X) Mara Chiricotto (ORCID 0000-0003-1609-5254) Martin Lísal (ORCID 0000-0001-8005-7143) Natalia A. Konchakova Paola Carbone (ORCID 0000-0001-9927-8376) Pascale Noyret Peter Klein Peter Schiffels Philipp Neumann Vincent Stobiac Vladimir Lobaskin (ORCID 0000-0002-5231-0639) Welchy Leite Cavalcanti Youness Bami Yvan Fournier Éric Fayolle Ilian T. Todorov (ORCID 0000-0001-7275-1784) Martin Thomas Horsch (ORCID 0000-0002-9464-6739) Michael A. Seaton (ORCID 0000-0002-4708-573X) Silvia Chiacchiera (ORCID 0000-0003-0422-7870) GNU Lesser General Public License (LGPL) version 3 2021-01-02 Virtual Materials Marketplace (VIMMP) project consortium Combined ontologies developed or co-developed by the VIMMP project The authors acknowledge funding from the European Union's Horizon 2020 research and innovation programme under grant agreement no. 760907, Virtual Materials Marketplace (VIMMP). Combined ontology release dated 2nd January 2021 relates a PaaSPort 'Characteristic' to a 'PaaSParameter' has quantity kind X conceptual_necessity Y == for some property P, A concept for X, B concept for Y, in all realizations [some A] P [some B] X conceptual_possibility Y == for some property P, A concept for X, B concept for Y, in some realization [all A] P [all B] :X viprs:conceptualizes :Y == the conceptualization :X is more (or equally) generic individual than :Y; in particular, this applies to two cases: 1) :X represents the concept :x, and :Y is an individual of :x. 2) :X represents the concept :x, while :Y represents the concept :y which is a subclass of :x (and hence, :X viprs:is_broader_than :Y). In particular, conceptualizes is a subproperty of is_sign_for (:X is_sign_for :Y, as is clear from the above), and also of n_loc_or_rnoc, i.e., occurrence of :Y necessarily implies an occurrence of :X, as a consequence of :X being more generic. X enables Y == (X satisfies_requirement_of Y) and (X can_cooccur_with Y), fitting the semantics commonly associated with providing a feature or capability X has_numerical_part_of_sign Y == there is a sign Z for X; the sign Z has a proper part Y that is a number object X has_requirement_satisfied_by Y == in all realizations, X does not occur or [some B] occurs, where B conceptualizes Y X has_subsign Y == X and Y are signs, there is a sign X' that shares a referent (represented object) with X, and there is a sign Y' that shares a referent with Y, such that X' has_proper_part Y'; in other words, X and Y can be rewritten, retaining their meaning at least in one particular respect, such that the alternate formulation of Y is a proper part of the alternate formulation of X; remark: if X and Y are signs, X has_proper_part Y implies X has_subsign Y X has_symbolic_part_of_sign Y == there is a sign Z for X; the sign Z has a proper part Y that is a symbolic entity X has_symbolic_part_of_sign Y == there is a sign Z for X; the sign Z has a proper part Y that is a string object immanent relation, i.e., a relation between immanent entities X individual_necessity Y == for some P, in all realizations X P Y X individual_possibility Y == for some P, in some realization X P Y (A is broader than B): A represents a concept that is a superclass of the concept represented by B X is_enabled_by Y == (X has_requirement_satisfied_by Y) and (X can_cooccur_with Y), i.e., a) there is a requirement for the occurrence of X that is satisfied by the occurrence of Y, and b) it is actually possible that X occurs in this way, facilitated by Y (A is narrower than B): A represents a concept that is a subclass of the concept represented by B X is_sign_for_potential_cooccurrent_of Y == X is_sign_for Z, and Z can_cooccur_with Y X is_subsign_of Y == X and Y are signs, there is a sign X' that shares a referent (represented object) with X, and there is a sign Y' that shares a referent with Y, such that X' is_proper_part_of Y'; in other words, X and Y can be rewritten, retaining their meaning at least in one particular respect, such that the alternate formulation of X is a proper part of the alternate formulation of Y; remark: if X and Y are signs, X is_proper_part_of Y implies X is_subsign_of Y X mutual_independence Y == (X can occur without Y) and (Y can occur without X) X mutual_requirement Y == (X satisfies_requirement_of Y) and (Y satisfies_requirement_of X) X n_lnoc_cor_rnoc Y == in all realizations, [some A] does not occur or [some B] does not occur; therein, A conceptualizes X, and B conceptualizes Y X n_lnoc_cor_roc Y == in all realizations, [some A] does not occur or [some B] occurs; therein, A conceptualizes X, and B conceptualizes Y X n_lnoc_or_rnoc Y == in all realizations, X does not occur or Y does not occur X n_lnoc_or_roc Y == in all realizations, X does not occur or Y occurs X n_loc_cor_rnoc Y == in all realizations, [some A] occurs or [some B] does not occur; therein, A conceptualizes X, and B conceptualizes Y X n_loc_cor_roc Y == in all realizations, [some A] occurs or [some B] occurs; therein, A conceptualizes X, and B conceptualizes Y X n_loc_or_rnoc Y == in all realizations, X occurs or Y does not occur X n_loc_or_roc Y == in all realizations, X occurs or Y occurs X p_lnoc_and_rnoc Y == in some realization, X does not occur and Y does not occur X p_lnoc_and_roc Y == in some realization, X does not occur and Y occurs X p_lnoc_cand_rnoc Y == in some realization, [no A] occurs and [no B] occurs; therein, A conceptualizes X, and B conceptualizes Y X p_lnoc_cand_roc Y == in some realization, [no A] occurs and [all B] occur; therein, A conceptualizes X, and B conceptualizes Y X p_loc_and_rnoc Y == in some realization, X occurs and Y does not occur X p_loc_and_roc Y == in some realization, X occurs and Y occurs X p_loc_cand_rnoc Y == in some realization, [all A] occur and [no B] occurs; therein, A conceptualizes X, and B conceptualizes Y X p_loc_cand_roc Y == in some realization, [all A] occur and [all B] occur; therein, A conceptualizes X, and B conceptualizes Y X satisfies_requirement_of Y == in all realizations, [some A] occurs or Y does not occur, where A conceptualizes X transcendent relation, i.e., a non-immanent relation (involving a transcendent entity) points to an agent that participates in connunicating through a channel points to the granularity level to which the entities represented in the file format belong relates an hpc_job_parameters structure to an HPC job data locator relates an hpc_job_parameters structure to its hpc_job_id element relates an hpc_job_parameters structure to its hpc_job_name element points to a software tool that can process files in a given I/O format points to an application case that is addressed by the present materials modelling project points to the project within which a step occurs points to an application case considered by the translation step points to a business case considered within translation stage no. 1 points to an indicator (e.g., a KPI) considered by the translation step points to an industrial case considered within translation stage no. 2 points to a KPI model developed/considered/employed within translation stage no. 6 points to a model considered within translation stage no. 4 points to a use case considered within translation stage no. 3 points to a MODA/OSMO workflow graph considered within translation stage no. 4 points to a business or manufacturing process that is described with this KPI points to a product that is described with this KPI points to a business-case aspect points to a KPI that is relevant for the business case points to information on the context of the BC (in text form); e.g., on revenue streams, market competitors, distribution channels, market shares, maximum time to solution, risk management, open/closed innovation, etc. points to information on a contribution to end-user benefit (text plus value) points to information on a contribution to end-user cost (text plus value) points to information on the budgeting currency points to information on the business decision support system points to the BC aspect containing an abstract or a rough description of the BC in text form points to information on an industrial case associated with the present BC points to information on a red zone, i.e., operational or social constraint (contained in text form) points to information on the return on investment for the end user points to information on the total end-user benefit points to information on the total end-user cost points to an industrial-case aspect points to a KPI that is relevant for the industrial case points to information on constraints that need to be taken into account (production capabilities, supply-chain issues, etc.) points to information on the data access conditions (free or proprietary, who provides the data, etc.) points to information on the available data sources (documents, citations, databases, or similar) points to information on the industrial decision support system points to a variable that occurs in the KPI model (as a model parameter, input, or argument) agent that carries the main responsibility for the project agent that participates in the project points to size of the project points to a step that occurs within the project points to a KPI that is represented (modelled) by the present KPI model points to a document produced by or associated with the project step agent that carries the main responsibility for the project step points to a decision support system employed within translation stage no. 6 agent that participates in the project step points to a part of the project (e.g., a work package) that can also be considered as a (smaller) project by itself points to a translation-case aspect points to information on the budget, etc., (i.e., business case), as included in the EMMC Translation Case Template points to information on the translation decision support system points to information on discussions related to establishing a translation solution, as included in the EMMC Translation Case Template: arguments to select the modelling approach; inventory and data quality assessment / dedicated experimental work / validation steps; discussions on model accuracy / necessary investments; description of how the client (i.e., end user) was involved points to information on the involved client (i.e., end user), as included in the EMMC Translation Case Template points to information on evaluating the translation case (by means of an assessment from VIVO), as included in the EMMC Translation Case Template points to information on the expected outcome (text description), as included in the EMMC Translation Case Template points to information on the impact the translation case (how did the client use the results? etc.), i.e., the client benefits as included in the EMMC Translation Case Template points to information on the industrial problem (i.e., industrial case), as included in the EMMC Translation Case Template points to information on the employed KPI model(s) points to information on the model type (i.e., physical equation type), as included in the EMMC Translation Case Template points to information on the involved translator, as included in the EMMC Translation Case Template points to a translation step that occurs within the materials modelling project points to a business case for which this KPI is relevant points to an industrial case for which this KPI is relevant points to the workflow (sub)graph to which a particular use case or materials model applies points to the use case or materials model considered by a workflow (sub)graph points to the materials model considered by a workflow (sub)graph points to the use case considered by a workflow (sub)graph [G contains R] if R occurs as a proper part/component of graph G points to a parameter that is computed within the workflow, but available and fixed at run time (of the element associate with the present condition), i.e., an input parameter that is not specified by the user points to a parameter that is determined before workflow execution begins, i.e., an input parameter that is not specified by the user points to a parameter that is only determined at run time (of the element associate with the present condition) or that is varied at run time points to a parameter for which no value can be obtained (in an executable simulation workflow, undetermined parameters can only be present in conditions associated with elements that are never executed) points to a parameter (e.g., variable or input value) occurring in a condition points to an application-case aspect (as in MODA or extensions of MODA) points to an array element points to an aspect associated with the respective OSMO/MODA section points to an annotation object (i.e., a non-paradigmatic object) associated with an aspect/subsection points to an object associated with an aspect/subsection points to a paradigmatic object associated with an aspect/subsection points to information on the application decision support system [G has_cause F] means that in every execution, F needs to finish before G can begin MODA subsection 3.4 points to a constraint of the optimization problem value associated with a logical variable at any concrete state/point in time, either explictly specified or clear from context value to be associated with a logical variable in the absence of any other overriding assertion points to a variable that contains the (dynamic) array size; convention: element indices run from 0 to the array size minus one unit in which values of array elements are given (does not apply if the array elements are logical structures) value associated with an elementary logical variable value associated with an elementary logical variable in a terminal state, e.g., at the end of a workflow or subworkflow execution value associated with a logical variable in a terminal state, e.g., at the end of a workflow or subworkflow execution points to the generic representation of the array elements (which is the same for all index values) points to the logical variable/index to which multiple values are assigned unit in which the index values are given (not required; in many typical cases, the index is dimensionless) value associated with a logical variable in an initial state, e.g., at the start of a workflow or subworkflow execution points to information that plays a role within the respective OSMO/MODA section points to physical information that plays a role within the respective OSMO/MODA section points to a format employed for I/O in the technical implementation of the respective OSMO/MODA section points to information that needs to be provided points to information required or produced by a OSMO/MODA section points to information that is obtained as a result from the respective OSMO/MODA section points to the element function associated with the present material information (an OSMO/MODA section can have multiple material informations, describing different units) MODA subsection 2.4 points to a target quantity that is to be maximized points to a target quantity that is to be minimized points to an aspect associated with a materials model (as in MODA) MODA subsection 2.5 MODA subsection 2.2 MODA subsection 2.1 points to a target quantity MODA cover sheet, aspect 4 MODA cover sheet, aspect 3 MODA cover sheet, aspect 2 MODA cover sheet, aspect 5 MODA cover sheet, aspect 1 MODA subsection 2.3 points to required physical (thermodynamic or mechanical) information, which needs to be provided, e.g., from the output of another OSMO/MODA section points to desired physical (thermodynamic or mechanical) information which is obtained as a result from the respective OSMO/MODA section points to an aspect associated with a processor MODA subsection 4.3 MODA subsection 4.2 OSMO-only subsection 4.4, extending MODA Data owner, information to be provided as part of an overall simulation workflow description, cf. heading of the MODA cover sheet; since conducting the simulation requires the authorization and hence 'occurrence' of a/the data owner, this relation is positioned below viprs:has_requirement_satisfied_by points to a node that contains a logical resource with (all or part of) the end outcome of the simulation workflow points to the overview of a simulation workflow points to an aspect of a simulation overview (following MODA) points to an aspect associated with a solver MODA subsection 3.5 MODA subsection 3.1 MODA subsection 3.6 MODA subsection 3.2 MODA subsection 3.3 points to one particular array element (identified by a specific index value) points to the position, or a position, where the workflow execution begins points to an element of a structure points to a subgraph, i.e., a graph that is subordinate (to the present graph) by containment and/or instantiation unit associated with any assigned decimal values points to the position, or a position, where the workflow execution terminates points to a use-case aspect (as in MODA) MODA subsection 1.5 points to information on the use-case decision support system (UDSS) MODA subsection 1.1 MODA subsection 1.3 MODA subsection 1.6 MODA subsection 1.2 MODA subsection 1.4 points to a value associated with a logical variable unit associated with any assigned decimal values use of this relation: a virtual graph can be defined by describing a concrete graph that instantiates it (e.g., a single loop iteration), i.e., which is related to the corresponding virtual graph by osmo:instantiates points to a materials modelling project that addresses the present application case [F is_contained_within G] if F is contained within graph G, e.g., as a subgraph whenever one or several conditions are not fulfilled, a resource that is contingent on them is absent/inactive if [F is_coupled_with G] they must occur synchronously when a workflow that contains them is executed if [F is direct cause of G] there is an immediate link by which G depends on the conclusion of F format by which the present logical variable is represented in the technical implementation of a simulation workflow two workflow graphs F and G are independent if they (and any of their subgraphs) are not coupled or linked to each other if [F is linked to G] they cannot be executed concurrently; one side depends on the completion of the other side points to a course that is offered as part of the activities carried out as a training service points to an operator, operand, implementation, or example specifier of a learning outcome points to an object to which an information content entity refers points to the course to which the given training unit belongs [A allows B] means that B, who is an interlocutor, must be granted access [A allows_all C] means that all interlocutors from group C must be granted access The expression [A contains B] means that B is a proper part of A, where A and B are both communications relation that connects equivalent or approximately equivalent titles (e.g., versions in different languages or from different countries) [A excludes B] means that B, who is an interlocutor, must be denied access [A excludes_all C] means that all interlocutors from group C must be denied access (C follows D): C and D are messages, and C addresses or refers to D regulates (read) access to the communicated content content that needs to be added to an address, e.g., additional address lines indicates an institutional affiliation points to the agent that has issued the given communication format of the file associated with this communication by the relation has_file_content_locator points to an object (which can be any resource on the semantic web) that constitutes a/the communicated content relates the message to a signal statement such as 'I like' points to a certificate for which a certifier is (co-)responsible, having either issued the certificate or formally approved of its content the two titles refer to the same degree, only that this one is a longer written form of it than the other (C is_followed_by D): C and D are messages, and D addresses or refers to C this relation applies if the difference between the two given titles essentially reduces to gender (n.b., this also holds if one of the two forms does not denote gender explicitly) relation corresponding to the hierarchical order of titles points to a country where this title is recognized and used in the given form the two titles refer to the same degree, only that this one is a shorter written form of it than the other relation corresponding to the hierarchical order of titles this relation applies if the difference between the two given titles essentially reduces to a choice of language or country relation that determines the order in which title prefixes are written down relation that determines the order in which title prefixes are written down relation that determines the order in which title suffixes are written down relation that determines the order in which title suffixes are written down Relates objects based on some functionality, capability, i.e., the potentiality to do something. It concerns the functioning of an object. It can be in both directions (having an ability or being an ability). Relates a software tool to operating systems. Relates objects in ways that are other than parthood, ability, dependence, similarity and documentation. Relates objects with any kind of dependence (e.g, functional dependence, legal dependence, causality, authorship). It can be in both directions (i.e., depending on something or having dependents). Refers to any kind of dependence. For example, functional dependence (e.g., a tool requires a library), legal dependence (e.g., a product is owned/distribued by an agent), causality (e.g., something exists or happens after something else), authorship (e.g, a book has an author). Relates objects based on documentation (e.g, descriptions, explanations or classifications). It can be in both directions (i.e., having some documentation or being documentation of something). Refers to any kind of dependence. For example, functional dependence (e.g., a library is required by a tool), legal dependence (e.g., an agent owns/distributes a product), causality (e.g., something exists or happens beofre something else), authorship (e.g, an author writes a book). Points to a description, explanation or classification of an object. To describe the (solver and model) features of a software tool. Note: this property should not be used as an alternative to a proper negation of has_feature. It was introduced to allow the reasoner to make deductions about non-features from the software_update entities. Also, it is supposed to be incompatible with (owl:propertyDisjointWith) has_feature, but the OWL language does not allow to impose this constraint Note: this property is meant to be irreflexive (owl:IrreflexiveProperty), but the OWL language does not allow to impose this constraint It concerns the constitution of an object (also in the sense of the participants of a process). points to the VIMMP human agent(s) to be contacted about the given software [X involves Y] means that there is a mathematical expression or an algorithmic formulation of X that contains the variable, function or model object Y Asserts compatibility (i.e., the ability to exchange information directly, with no need to interface) between sofware tools. Is a description, explanation or classification of an object. [X is_mathematically_related_to Y] if X and Y are related to each other by a mathematical transformation, such as, for example, differentiation, integration or Fourier transform. Relates two objects that (despite being possibly distinct individuals) are equivalent from the modelling point of view. For example, a DPD thermostat is equivalent to the combination of Random and Drag forces, and a hard sphere can be represented using an infinite potential. It concerns the constitution of an object (also in the sense of the participants of a process). Refers to any kind of similarity, intended as some common aspect. It is a transitive and symmetric property. We intentionally avoid reflexivity, since it would be uninformative. Relates software tools and RoMM models. Relates objects based on the their constitution (also in the sense of participants in a process). It can be in both directions (i.e., having parts or being parts of something). Relates a software tool to libraries and/or operating systems. Relates objects based on similarity, intended as some common aspect. points to the object evaluated by an assessment points to an assertion made within an assessment connects a certificate to the certifier who is responsible for the included assessment (not necessarily identical with the author who communicates the certificate) points to an accuracy assertion contained within a material property information points to the unit in which any numerical contents of an assertion are given points to the physical property characterization following QUDT points to the material to which a material assertion refers points to the material property (MP) to which a material assertion refers [X has_attached_function Y] means that the model object X (say, a particle or a fluid) has an attached function Y (say, a wavefunction or a velocity field) [X has_attached_variable Y] means that the model object X (say, a particle) has an attached variable Y (say, its mass or velocity) Points to the position of a point in space. [X involves_function Y] means that there is a mathematical expression or an algorithmic formulation of X that contains the function Y [X involves_variable Y] means that there is a mathematical expression or an algorithmic formulation of X that contains the variable Y [X shares_role_with Y] means that the variables X and Y have the same role in the model or solver. This property can be used to instantiate variables that are already defined in VOV as individuals and to connect them to those. For example, it can be used to relate the epsilon parameters of multiple Lennard-Jones potentials to each other and to the concept present in VOV. [X shares_value_with Y] means that the variables X and Y have the same numerical value relates a PaaSParameter to an elementary data value specifies a/the name of a computational resource plain-text summary of the business case step no. from the EMMC Translators Guide corresponding to the translation step plain-text summary of the industrial case name or identifier of the KPI model description of a project objective in text form description of the project in text form identifier of the project in text form description of the project step in text form identifier of the project step plain-text summary of the translation case plain-text summary of the application case numerical value associated with an aspect/subsection (as in MODA) plain-text description of an aspect/subsection (as in MODA) points to the Chemical Abstracts Service Registry Number (CASRN, or CAS number) associated with a material indicates whether any of the multiple instantiations of this resource are coupled (synchronized) with each other points to the EC number (i.e., the European common market number) associated with a material this property can be used to assign a variable name to the array index points to each of the multiple values that are given to the index indicates whether any of the multiple instantiations of this resource are sequentially linked to each other points to the logical resource ID (LRID) associated with the present logical resource; n.b., this ID has technical purposes (for notational and visualization purposes, use osmo:has_logical_label) label to be used, e.g., in graph representations and for other visualization purposes Project acronym, to be provided as part of an overall simulation workflow description, cf. heading of the MODA cover sheet ('MOdelling DAta providing a description for <user-case name> simulated in project <acronym>') Use-case 'name', to be provided as part of an overall simulation workflow description, cf. heading of the MODA cover sheet ('MOdelling DAta providing a description for <user-case name> simulated in project <acronym>') value that gives the array size; convention: element indices run from 0 to the array size minus one identifies a term by a non-negative integer number; in particular, use for array terms (numbering convention: from 0 to array size minus 1) plain-text summary of the MODA/OSMO use case identifies a variable by a non-negative integer number; in particular, use for logical arrays (numbering convention: from 0 to array size minus 1) URL of a diagram ('workflow picture' according to the MODA cover sheet) illustrating the simulation workflow states whether an external entity (user interaction, or some process not represented in the workflow) has write access to this resource at execution time to be used for URLs that are external to the respective infrastructure to be used for URLs pointing to the internal storage belonging to an infrastructure (e.g., Osthus cloud) xs:string representation of the information content value which is 0 (special case: below basic), 1 (basic), 2 (intermediate), 3 (advanced), 4 (expert), or 5 (special case: exceptional distinction or unique skill) any date (submission, expiry, etc.) associated with a communication this may be a URL or a path where the file can be accessed fractional extent to which the communication has been processed; minimum: 0 for zero progress, maximum: 1 for completion is true if there is a part of the title that goes before the name, such as Dr. title (or part of it) that goes before the name is true if there is a part of the title that goes after the name, such as jr. title (or part of it) that goes after the name Datatype property based on some functionality, capability, i.e., the potentiality to do something. It concerns the functioning of an object. It can be in both directions (i.e., having an ability or being an ability). Datatype property that is other than parthood, ability, dependence, similarity and documentation. Datatype property based on any kind of dependence (e.g, functional dependence, legal dependence, causality, authorship). It can be in both directions (i.e., depending on something or having dependents). Datatype property based on documentation (e.g, descriptions, explanations or classifications). It can be in both directions (i.e., having some documentation or being documentation of something). the tool executable can be accessed. It implies there is a command line interface in the sense that the executable can be called from a terminal identifies the main name of a software, without version information Generic memory requirement, can concern both storage and RAM Note: xs:date would be the appropriate datatype, we don't use it because it is currently not recognized by the FaCT++ reasoner. Therefore, conventionally, we set the time as T00:00:00+00:00 for all individuals. identifies the version of a software (can be a number or a suffix in the name) Open source means there is access to the source code, but also that the distribution terms comply with certain criteria (e.g., about re-distribution) https://opensource.org/osd Datatype property based on objects constitution (also in the sense of participants in a process). It can be in both directions (i.e., having parts or being parts of something). Datatype property based on similarity, intended as some common aspect. By convention, the number of stars will normally be an integer between zero and five; in special circumstances, exceptions (non-integer, or negative, or six stars, etc.) may be justified. Points to the scope of a variable (e.g. OBJECT, PAIR, SYSTEM, UNIVERSE) Species in a broad sense (chemical species in atomistic models, particle/object type in general). Indicates whether the object is frozen (i.e., its position is fixed in time) or not. For example, frozen particles can be used in coarse-grained models to represent the system walls. Indicates whether a variable is a physical variable (i.e., an EMMO property) or not. network as a hardware infrastructure and PaaS resource (Network [= Resource [= PaaSCharacteristic) network parameter 'of an offering' (here, specifically a Network) according to the PaaSPort ontology; taxonomically, NetworkParameter [= ResourceParameter [= NonFunctionalParameter [= MatchmakingParameter [= PaaSParameter agent, i.e., an entity that has (in principle) the potential of acting at a virtual marketplace, whether that capability is exercised or not agent group, i.e., an agent that consists of multiple constituent agents, but not in an institutionalized form annotation, i.e., a non-paradigmatic aspect of any entity covered by EVMPO or a subordinate marketplace-level or subdomain-specific ontology assessment, i.e., proposition on accuracy or performance of an entity or on somebody's trust in an entity business process, i.e., a process-level description of business activities communication, i.e., a statement or collection of statements that is communicated by a stakeholder on a (communication) channel computational process, i.e., a process by software is executed on hardware, and by which data may be generated or altered data infrastructure, i.e., any infrastructure concerning material property data/metadata, model (parameter) data/metadata, or similar repositories and databases data item as characterized by the IAO a data provider 0 declaration, i.e., a communication message that is submitted without a recipient declaration, i.e., a message without recipient document as characterized by the IAO an end user endorsement_assessment, i.e., an assessment (proposition) by which an entity is claimed to be good or fit for a certain purpose expert, i.e., a human agent who can provide competencies and expertise material object that is marketed as a good hardware infrastructure, i.e., infrastructure concerning hardware resources human agent, i.e., a single human being whose identity is disclosed and who has the potential/ability to act at a virtual marketplace information_content_entity, i.e., an information content entity as characterized by the IAO infrastructure, i.e., an entity representing marketplace infrastructure such as hardware, a repository, or software institution, i.e., any permanent association, organization, office, or comparable entity that has the capability of acting at a virtual marketplace interlocution, i.e., a communication message that is submitted to one or multiple recipients interlocution, i.e., a message that has at least one recipient any document (e.g., a contract or a quotation) related to legal issues manufacturing process, i.e., a physical process that serves the production of a good material property, i.e., a property associated with a material thermodynamic or mechanical behaviour of a material (referring either to the real material itself or a model thereof) a model provider entity the definition, characterization, processing, or handling of which contitutes an element of the paradigm under which virtual marketplaces for materials models exist; defined below, by agreement between VIMMP, MarketPlace, and EMMO developers, as any of the following categories: (1) assessment, (2) calendar_event, (3) communication, (4) information_content_entity, (5) infrastructure, (6) interpreter, (7) material, (8) model, (9) process, (10) product, (11) property physical process property, i.e., a property associated with a physical process process, i.e., the temporal evolution of one or multiple entities product, i.e., a good or service which can be offered either on a virtual marketplace or off-site requirement_assessment, i.e., an assessment (proposition) concerning computational requirements (computing time, memory, other hardware, software, and data prerequisites) for an infrastructure or a simulation workflow activity or (fully or partially) immaterial object that is marketed as a service simulation, i.e., a simulation workflow (including a single simulation as special case) software infrastructure, i.e., infrastructure concerning software, licensing, etc. a software owner stakeholder, i.e., an agent that acts at one or multiple virtual marketplaces 0 statement, i.e., an elementary communication that cannot be further decomposed into multiple statements any service that can be traded on a virtual marketplace any document (e.g., manual, textbook, video, or collection of slides) that can help at acquiring competencies event at which training activities occur, equivalent to Event from CCSO entity that can be accessed to acquire/develop competencies in the field of materials modelling and simulation a translator translator as characterized by the EMMC Translators' Guide and the EMMC Translation Case Template validity_assessment, i.e., an assessment (proposition) quantifying the uncertainty or error of a model, a simulation workflow, an experimental data point or any other quantitative datum or collection thereof 1 1 any non-spacetime entities (hence, not covered by the EMMO) are to be subsumed under this class interlocutor group license materials modelling topic Operator level (i.e., competency level) Physical Equation (PE) type programming language Project size factual entity, i.e., an entity that occurs in fact fictional_entity entity, i.e., an entity that, in fact, does not occur immanent entity, i.e., something that may or may not occur within a realization 0 impossible entity, i.e., an entity that does not occur in any realization 0 necessary entity, i.e., an entity that occurs in every realization non-necessary entity, i.e., an entity that does not occur in all realizations possible entity, i.e., an entity that occurs in at least one realization realization, i.e., a scenario, possible world, or environment transcendent entity, i.e., a non-immanent entity (e.g., a realization) channel (for communication), i.e., a data infrastructure in which communication processes (semioses) occur computational resource, i.e., an infrastructure that can be accessed by means of data, hardware, or software related services computational resource service, i.e., an infrastructure service providing access to (or use of) a computational resource force field format, i.e., a format representing an atomistic or mesoscopic materials relation (force field) HPC job data locator, i.e., URL or file name of the batch script and/or other data pertaining to an HPC job HPC job ID, i.e., a unique elementary logical variable containing the ID from the scheduler HPC job name, i.e., a unique elementary logical variable containing the name of a job submitted to the scheduler 1 1 HPC job parameters, i.e., a logical structure containing a name, a numerical ID, and possible additional elements such as a locator or file name of the submitted batch script a scheduling/queueing service on an HPC infrastructure, e.g. following the IEEE 1003.1-2008 standard, providing access to that HPC infrastructure infrastructure service, i.e., a service providing access to (or use of) an infrastructure I/O format, i.e., syntactical convention to which a technical I/O implementation can adhere materials modelling format, i.e., an I/O format that represents entities occurring within a model, solver, processor, or workflow in materials modelling materials relation format, i.e., an I/O format that encodes a materials relation or part of a materials relation model database, i.e., a repository that can act as a model provider png PNG portable network graphics in IN (Quantum Espresso) Quantum Espresso parameter format Quantum Espresso parameter format out OUT (Quantum Espresso) Quantum Espresso output format Quantum Espresso output format upf UPF unified pseudopotential format Quantum Espresso pseudopotential format solver parameter format, i.e., an I/O format that is used to steer or parameterize a solver sim SIM (StarCCM+) StarCCM+ simulation output format StarCCM+ simulation output format stream format, i.e., a syntactical standard for streams csv CSV xml XML textual XML format, i.e., an XML-based textual file format data VOCTA VOCTA potential/force format VOCTA potential/force format acceptance statement, i.e., a decision statement by which a solution statement is accepted, so that a materials modelling project can begin business-case aspect information on the context of the BC (in text form); e.g., on revenue streams, market competitors, distribution channels, market shares, maximum time to solution, risk management, open/closed innovation, etc. information on a contribution to end-user benefit (text explanation to be provided as text content, magnitude in budgeting currency to be provided as scalar content) information on a contribution to end-user cost (text explanation to be provided as text content, magnitude in budgeting currency to be provided as scalar content) information on the budgeting currency information on the business decision support system (BDSS) aspect containing an abstract or a rough description of the BC in text form information on an industrial case associated with the present BC information on a red zone, i.e., operational or social constraint (contained in text form) information on the return on investment for the end user (to be provided as a xs:decimal value content) information on the total end-user benefit (to be provided as a xs:decimal value content) information on the total end-user cost (to be provided as a xs:decimal value content) business case, i.e., an application case with a focus on economic/business aspects business decision support system (BDSS), i.e., a decision support system that occurs in a business case closing statement, i.e., a project statement by which a materials modelling project is finalized computational KPI, i.e., an objective KPI that is determined computationally decision statement, i.e., a negotiation statement by which an end user communicates a final decision on a proposed solution statement industrial-case aspect information on the constraints that need to be taken into account (production capabilities, supply-chain issues, etc.) information on the data access conditions (free or proprietary, who provides the data, etc.) information on the available data sources (documents, citations, databases, or similar) information on the industrial decision support system (IDSS) indicator, i.e., a property (in the sense of the EVMPO) that can be employed as an optimization objective industrial case, i.e., an application case with a focus on industrial/manufacturing aspects industrial decision support system (IDSS), i.e., a decision support system that occurs in an industrial case interest statement, i.e., a negotiation statement by which a translator or model provider announces that he will propose a solution to a problem statement key performance indicator (KPI), i.e., an indicator associated with the performance of a product or process KPI model, i.e., a condition, correlation, or other formalism containing a set of logical variables, which can but need not be KPIs or other indicators, by which a set of KPIs is represented (i.e., here: predicted, correlated, or modelled) materials modelling project, i.e., a project that aims at realizing a materials modelling workflow that can be represented by MODA/OSMO modelling statement, i.e., a translation statement that relates to a MODA graph and/or application/use case (following OSMO) negotiation statement, i.e., a translation statement that relates to negotiations on a materials modelling project objective KPI, i.e., a KPI that can be determined by following a standard procedure and that does not depend substantially on subjective assessment by a human being opening statement, i.e., a project statement by which a materials modelling project is initialized problem statement, i.e., a MODA statement that discusses an application/use case from the user-side point of view, in terms of MODA section 1 project, i.e., an undertaking of one or several stakeholders aiming at reaching a pre-specified objective within limited time project statement, i.e., a translation statement that relates to an agreed materials modelling project translation step as specified by the EMMO Translators Guide acceptance statement, i.e., a decision statement by which a solution statement is rejected (not leading to a materials modelling project) solution statement, i.e., a MODA statement by which a modelling and simulation solution is provided in response to a problem statement status statement, i.e., a project statement by which the status of an ongoing materials modelling project is communicated subjective KPI, i.e., a KPI closely related to human sentience (which for this reason cannot be simply computed algorithmically or measured by a technical experimental process) translation-case aspect information on the budget, etc., (i.e., business case), as included in the EMMC Translation Case Template information on the translation decision support system (TDSS) information on discussions related to establishing a translation solution, as included in the EMMC Translation Case Template: arguments to select the modelling approach; inventory and data quality assessment / dedicated experimental work / validation steps; discussions on model accuracy / necessary investments; description of how the client (i.e., end user) was involved information on the involved client (i.e., end user), as included in the EMMC Translation Case Template information on evaluating the translation case (by means of an assessment from VIVO), as included in the EMMC Translation Case Template information on the expected outcome (text description), as included in the EMMC Translation Case Template information on the impact of the translation case (i.e., client benefits as included in the EMMC Translation Case Template): How did the client use the results, and what were his benefits? (Text description.) information on the industrial problem (i.e., industrial case), as included in the EMMC Translation Case Template information on the employed KPI model(s) information on the model type (i.e., physical equation type), as included in the EMMC Translation Case Template information on the involved translator, as included in the EMMC Translation Case Template technological KPI, i.e., an objective KPI that is observed/measured within a technical or experimental process translation case, i.e., an application case that can be described as specified by the EMMC Translation Case Template translation decision support system (TDSS), i.e., a decision support system that occurs in a translation case translation statement, i.e., a EVMPO/VICO statement which, as its main feature or purpose, relates to translation translation step as specified by the EMMO Translators Guide 1 Translation step no. 1: Good understanding of the business case 3 Translation step no. 3: Analysis of the experimental and modelling data available to the end user 6 Translation step no. 6: Evaluate the simulation results to facilitate an actionable decision 5 Translation step no. 5: Propose and agree on an execution and validation strategy 2 Translation step no. 2: Good understanding of the industrial case 4 Translation step no. 4: Translation to simulation workflows (preferably more than one) application case, i.e., a scenario, point of view, or subjective or negotiated set of aims application-case aspect (similar as in MODA or extensions of MODA) information on the decision support system application decision support system, i.e., a decision support system that occurs in an application case boundary condition, i.e., any given information that needs to be taken into account CAS listed material, i.e., a material that has a Chemical Abstracts Service Registry Number (CASRN, or CAS number) solver computational representation (MODA subsection 3.4), characterizes/describes how the solver numerically represents the model and/or the material solver CR of the material, i.e., a computational representation that combines model and material (or use case) aspects solver CR of the material, i.e., a computational representation of the considered use case or material solver CR of the model, i.e., a computational representation of (all or part of) the governing equations of the employed materials model solver CR of MR, i.e., a computational representation specifically of one or multiple materials relations (MR) solver CR of PE, i.e., a computational representation specifically of one or multiple physical equations (PE) true false concrete graph, i.e., a workflow graph that is a concrete (non-virtual) workflow resource condition, i.e., a statement concerning values of properties and/or parameters and/or their relation to each other contingent graph, i.e., a virtual graph that is only present/active if one or multiple conditions are fulfilled coupled processor, i.e., a processor that is synchronized with a solver and operates on the fly coupled processor method type, i.e., a method type associated with a coupled processor data processor, i.e., a processor that is not coupled or immediately linked to a solver data processor method type, i.e., a method type associated with a data processor decision support system, i.e., a data and software infrastructure that facilitates decision support EC listed material, i.e., a material that has an EC number and is traded on the European common market EINECS listed material, i.e., an EC listed material from the European Inventory of Existing Commercial Chemical Substances (EINECS) elementary logical, i.e., a logical variable that does not contain any (sub-)variables as structure elements elementary term, i.e., a logical term without any internal structure elementary value, i.e., an entity that can be assigned to an elementary logical (variable) as its value ELINCS listed material, i.e., an EC listed material from the European List of Notified Chemical Substances (ELINCS) error statement, i.e., an aspect that contains an accuracy assertion geometry information, i.e., geometry considered by an OSMO/MODA section governing equation (GE) as defined by RoMM, i.e., a physical equation (PE) or materials relation (MR) granularity level (from RoMM), i.e., electronic, atomistic, mesoscopic, or continuum level according to RoMM 1 2 indexed graph, i.e., a virtual graph that is instantiated multiple times, with an index logical access, i.e., a notational process/connection by which an OSMO/MODA section accesses a logical resource logical collection, i.e., a logical variable that can carry multiple values (e.g., representing a set, map, list, or array) true logical constant, i.e., a logical variable with constant value 1 0 logical node, i.e., a workflow node that contains exactly one logical resource logical read access, i.e., a notational process/connection by which an OSMO/MODA section reads from a logical resource logical resource, i.e., a notational element of a simulation workflow to which data (i.e., logical variables) are formally written and/or from where they can be formally read logical structure, i.e., a logical variable that contains (sub-)variables as structure elements logical term, i.e., a logical variable or a value that can be assigned to a logical variable logical value, i.e., an entity that can be assigned to a logical variable as its value logical write access, i.e., a notational process/connection by which an OSMO/MODA section writes to a logical resource material information, i.e., aspect related to the material considered by an OSMO/MODA section Unit function of an MI materials model (as in MODA) materials model classifier, i.e., a symbol for categories of materials-model related entities, following RoMM (note: these are descriptors, not identical with the described entities) maximization objective, i.e., a target quantity that is to be maximized method type, i.e., type and/or name information on a method employed by an OSMO/MODA section minimization objective, i.e., a target quantity that is to be minimized model aspect, i.e., an aspect of a materials model model boundary condition (MODA subsection 2.5), characterizes/describes a boundary condition that is applied to the model model error statement, characterizes/describes the error or uncertainty associated with a model model granularity aspect (MODA subsection 2.2), characterizes the RoMM granularity level of a model model type (MODA subsection 2.1), characterizes/describes the model type or class or the approach to modelling that is followed NLP listed material, i.e., an EC listed material from the No-Longer-Polymers (NLP) List optimization objective, i.e., a logical variable that is employed as a criterion during optimization Access conditions - MODA cover page, aspect 4: Please list whether the model and/or data are free, commercial or open source. Please list the owner and the name of the software or database (including web link if available). publication that documents data pertaining to the present simulation workflow (MODA cover page, aspect 3) General description of the chain of models (MODA cover page, aspect 2), to be provided as plain-text content; n.b., the detailed workflow and specification of how exactly the models are connected should be provided in terms of OSMO/LDT workflow notation. Here, it is appropriate to provide only a summary in text form. Rationale - MODA cover page, aspect 5: Please give a textual rationale of why you as a modeller have chosen these models and this workflow. This should include the reason why a particular aspect of the user case is to be simulated with a particular model. General description of the use case (MODA cover page, aspect 1), to be provided as plain-text content parameter aspect, i.e., an aspect characterizing a parameter associated with an OSMO/MODA section atomistic physical equation type, i.e., a PE type that at the atomistic granularity level PE type A.1: Classical-mechanical density functional theory (atomistic) A.1 PE type A.3: Molecular dynamics (atomistic) A.3 PE type A.2: Molecular statics (atomistic), energy minimization A.2 PE type A.4: Partition function (atomistic), e.g., for a Monte Carlo solver A.4 PE type A.5: Atomistic spin model A.5 PE type A.6: Statistical transport model (atomistic) A.6 continuum physical equation type, i.e., a PE type that operates at the continuum granularity level PE type CO.7: Continuum electromagnetism model (including optics, magnetism, etc.) CO.7 PE type CO.2: Continuum fluid mechanics CO.2 PE type CO.3: Continuum modelling of heat transfer and thermomechanics CO.3 PE type CO.4: Phase field model or continuum density gradient theory CO.4 PE type CO.8: Continuum process model (including devices and components of chemical/mechanical processes, flow-chart models, etc.) CO.8 PE type CO.6: Continuum modelling of chemical reaction kinetics CO.6 PE type CO.1: Continuum solid mechanics CO.1 PE type CO.5: Continuum thermodynamics CO.5 electronic physical equation type, i.e., a PE type at the electronic granularity level PE type EL.4: Statistical charge transport model EL.4 PE type EL.2: Electronic many-body and/or effective Hamiltonian model EL.2 PE type EL.1: Ab-initio quantum mechanical (or first principle) model EL.1 PE type EL.5: Statistical electron spin transport model EL.5 PE type EL.3: QM model of the response to time-dependent fields EL.3 mesoscopic physical equation type, i.e., a PE type at the mesoscopic granularity level PE type M.1: Classical-mechanical density functional theory (mesoscopic) M.1 PE type M.5: Micromagnetism model M.5 PE type M.3: Molecular dynamics (mesoscopic), i.e., coarse-grained or united-atom modelling M.3 PE type M.2: Molecular statics (mesoscopic), i.e., energy minimization M.2 PE type M.4: Partition function (mesoscopic), e.g., for a Monte Carlo solver M.4 PE type M.6: Statistical transport model (mesoscopic) M.6 physical equation (PE) as defined by RoMM, cf. MODA subsection 2.3 1 1 physical equation type, i.e., a symbol referring to the physical equation underlying a model, mostly following RoMM (n.b., these entities are not models, they are descriptors of models) physical variable, i.e., a logical variable defined in terms of a material property postprocessor, i.e., a processor that operates subsequent to a solver or during solver finalization postprocessor method type, i.e., a method type associated with a postprocessor preprocessor, i.e., a processor that operates before a solver or during solver initialization preprocessor method type, i.e., a method type associated with a preprocessor processor (like a MODA postprocessor, however, without implying execution subsequent to a solver, which would correspond to the special case represented by the subclass osmo:postprocessor) processor aspect, i.e., an aspect of a processor (as in MODA) processor error statement (MODA subsection 4.3), characterizes/describes the error or uncertainty associated with a processor output processor method type (MODA subsection 4.2), characterizes/describes the methodology employed by a processor processor software (OSMO aspect 4.4, extending MODA), characterizes/describes a code/package to be used as a processor qualitative condition, i.e., a condition (e.g., an inequality) that compares or connects properties and/or parameters without imposing any particular value for any of them, even if the values of all the others are given quantitative condition, i.e., a condition (e.g., an equation) that imposes a particular value for one of the considered quantities assuming that all others are given section, i.e., a simulation overview, application case, model, solver, or processor (as in MODA) section aspect, i.e., a descriptor of an application case, model, solver, or processor that can be represented by a section section description, i.e., any descriptive-type information concerning an OSMO/MODA section section literature, i.e., a literature reference associated with an OSMO/MODA section 1 1 simulation overview (as in MODA) Simulation overview aspect, i.e., an aspect of a simulation overview (as specified in the MODA cover page) simulation workflow, i.e., a (complete) workflow graph of an actually executable simulation workflow software, i.e., an executable numerical artefact solver (as in MODA) MODA solver aspect, i.e., an aspect of a solver (similar to MODA) solver boundary condition (MODA subsection 3.5), characterizes/describes a computational boundary condition of a solver solver error statement, characterizes/describes the error or uncertainty associated with a solver output solver method type (MODA subsection 3.1), characterizes/describes the name and type of the solver solver parameter (MODA subsection 3.6), i.e., a parameter of a solver solver software (MODA subsection 3.2), characterizes/describes a code/package to be used as a solver solver time step (MODA subsection 3.3), numerical time step employed by the solver structure term, i.e., a logical term with an internal structure structure value, i.e., an entity that can be assigned to a logical structure as its value temporal discretization, i.e., temporal discretization approach conceptually underlying an OSMO/MODA section time span information, i.e., statement on the time interval considered, modelled, or represented by an OSMO/MODA section logical scalar, i.e., an logical variable that can have only one value at the same time unique physical constant, i.e., a physical variable with a unique constant value Unit function, i.e., purpose or impact of one out of multiple coexisting units of the same or similar type use case (i.e., in MODA: 'user case') use-case aspect (similar as in MODA) use-case boundary condition (MODA subsection 1.5), characterizes/describes a thermodynamic, spatio-temporal, or any other boundary condition information on the use-case decision support system (UDSS) use-case decision support system (UDSS), i.e., a decision support system that is applied to a use case use-case description (MODA subsection 1.1), describes aspects of a use case textually use-case geometry information (MODA subsection 1.3), characterizes/describes the considered system geometry use-case literature (MODA subsection 1.6), cites a reference that is relevant or of interest for the use case use-case material information (MODA subsection 1.2), characterizes/describes the considered material use-case time span (MODA subsection 1.4), characterizes/describes the considered time interval true false virtual graph, i.e., a workflow graph that is variably instantiated based on workflow-dependent quantities; e.g., a virtual graph might be instantiated multiple times in parallel or sequentially, or the way in which it is instantiated might qualitatively depend on input parameters in a significant way, going beyond the conventional role of an input parameter (n.b., virtual graphs do not contain anything; instead, they are instantiated by concrete graphs that contain further elements) workflow graph, i.e., a model, a simulation workflow, or a composition of constituent elements and aspects thereof that can be represented in logical data transfer (LDT) notation 1 1 workflow node, i.e., a workflow graph that contains exactly one workflow resource workflow resource, i.e., a workflow entity that can be contained as a node-like element or as a subgraph by a workflow graph audio recording, i.e., a recording with audio-only content 1 author identifier, i.e., a descriptor by which an author can be identified author map, i.e., an indexed collection of author identifiers (n.b., not a collection of the persons themselves, but of identifiers) 1 1 author map element, i.e., a numbered entry within an indexed collection of author identifiers book, i.e., a publication that has an ISBN 1 book citation, i.e., a citation that is about a book carrier, i.e., document or calendar event that carries the contents of a course 1 CCS concept, i.e., a topic included in the 2012 ACM Computing Classification System developed by the ACM 1 1 1 DOI citation, i.e., a citation that has a DOI example specifier, i.e., a concrete example of how the competency may be exercised in practice an expert competency, i.e., an expert-level learning outcome 1 expert operator specifier, i.e., an competency statement operator specifier for expert-level competencies focus, i.e., a studied object, topic, training objective, or an aspect or constitutive part thereof implementation specifier, i.e., a process or procedural aspect of the specified competency instructor, i.e., an individual human agent with expertise who can take responsibility for courses, training units, or training services a journal article journal article citation, i.e., a citation that is about a journal article 1 KMK operator level, i.e., a requirement level corresponding to one of the headings from the KMK catalogue of operators for statements of learning outcomes in natural-science subjects 1 KMK operator specifier, i.e., an operator from the catalogue for natural-science subjects agreed upon by the German Federal Conference of State Cultural Ministries (KMK) 1 materials modelling topic, i.e., a topic related to the subject area of materials modelling, understood broadly basic prerequisites for materials modelling studies (codes 1XXX and 2XXX) basic prerequisites in chemical and process engineering, biotechnology, petrochemistry, and organic chemistry (code 11XX or 21XX) basic prerequisites in economics, marketing, and business administration (code 12XX or 22XX) basic prerequisites in information technology, computer science, and progamming (code 13XX or 23XX) basic prerequisites that are best described as equally belonging to multiple fields (code 18XX or 28XX) basic prerequisites in materials science and general or inorganic chemistry (code 14XX or 24XX) basic prerequisites in mathematics (code 15XX or 25XX) basic prerequisites in mechanical, aerospace, civil, electrical, and general engineering (code 16XX or 26XX) basic prerequisites in physics (code 17XX or 27XX) secondary or pre-undergraduate level education topics and general areas of basic knowledge (code 19XX or 29XX) a topic related to computational and numerical aspects of materials modelling (code 3XXX if unique, 8XXX if interdisciplinary) computational aspects of (non-electronic, classical-mechanical) continuum modelling (code 33XX) computational aspects of discrete (atomistic and mesoscopic) modelling (code 32XX) computational aspects of electronic modelling (code 31XX) computational aspects of classical and/or quantum mechanics (code 38XX) computational aspects of interfacial phenomena and multiphase or heterogeneous systems (code 35XX) computational aspects of non-equilibrium states and physical processes (code 34XX) rare-event simulation methods (code 346X) computational aspects of statistical mechanics and statistical approaches to materials modelling (code 36XX) computational aspects of phenomenological thermodynamics (code 37XX) a topic related to data science and technology aspects of materials modelling (code 4XXX if unique, 8XXX if interdisciplinary) a topic beyond UG level that is best described as being shared by multiple of the main aspects (code 8XXX) an interdisciplinary topic beyond UG level that mainly combines computational and data-science aspects (code 834X) an interdisciplinary topic beyond UG level that mainly combines computational and material-property aspects (code 835X) an interdisciplinary topic beyond UG level that mainly combines computational and side-interest aspects (code 839X) an interdisciplinary topic beyond UG level that mainly combines computational and socio-economic aspects (code 836X) an interdisciplinary topic beyond UG level that mainly combines computational and theoretical aspects (code 837X) an interdisciplinary topic beyond UG level that mainly combines data-science and material-property aspects (code 845X) an interdisciplinary topic beyond UG level that mainly combines data-science and side-interest aspects (code 849X) an interdisciplinary topic beyond UG level that mainly combines data-science and socio-economic aspects (code 846X) an interdisciplinary topic beyond UG level that mainly combines data-science and theoretical aspects (code 847X) an interdisciplinary topic beyond UG level that mainly combines material-property and side-interest aspects (code 859X) an interdisciplinary topic beyond UG level that mainly combines material-property and socio-economic aspects (code 856X) an interdisciplinary topic beyond UG level that mainly combines material-property and theoretical aspects (code 857X) an interdisciplinary topic beyond UG level that mainly combines socio-economic and side-interest aspects (code 869X) an interdisciplinary topic beyond UG level that mainly combines socio-economic and theoretical aspects (code 867X) an interdisciplinary topic beyond UG level that mainly combines theoretical and side-interest aspects (code 879X) a topic related to materials, including but not limited to fluids, and their properties (code 5XXX if unique, 8XXX if interdisciplinary) a topic that relates to biomaterials (codes 5300 to 5349) a topic that relates to ceramic materials (codes 5350 to 5399) a topic that relates to composite materials (codes 5400 to 5449) a topic that relates to electrolyte materials (codes 5450 to 5499) a topic that relates to soft-matter science and engineering and fluid materials (code 52XX) a topic that relates to multiple or all fields of materials science and engineering (code 51XX) a topic that relates to metals (codes 5500 to 5549) a topic that relates to minerals (codes 5550 to 5599) a topic that relates to nanostructured, dispersed, or nanoscopic materials (codes 5600 to 5649) a topic that relates to organic matter in materials science and engineering (codes 5650 to 5699) a topic that relates to electrolyte materials (codes 5700 to 5749) a topic that relates to semiconductor materials (codes 5750 to 5799) a topic that relates to specific phenomena in materials science and engineering (code 59XX) a topic that relates to ultracold materials science and engineering (codes 5800 to 5849) a topic that relates to unstable, metastable, and transition states of materials (codes 5850 to 5899) a topic from other disciplines that can be a side interest from the point of view of materials modelling (code 9XXX) a topic related to social, economic, and community aspects of materials modelling (code 6XXX if unique, 8XXX if interdisciplinary) a topic that relates to industrial production/manufacturing (code 61XX) a topic that relates to production/manufacturing in the aerospace sector (code 6142/6143) a topic that relates to production/manufacturing in the automotive sector (code 6144-6147) a topic that relates to production/manufacturing in biotechnology, excluding pharmaceutical applications (codes 6150 to 6154) a topic that relates to production/manufacturing in the chemical industry, including polymers, but excluding the petrochemical industry (codes 612X) a topic that relates to production/manufacturing of electrical products and equipment (codes 6170 to 6174) a topic that relates to production/manufacturing in food-related industries, including beverages and tobacco (codes 6155 to 6159) a topic that relates to production/manufacturing of industrial machinery and equipment (codes 6175 to 6179) a topic that relates to production/manufacturing in industries related to pharmaceutical and medical applications (codes 6160 to 6164) a topic that relates to the production/manufacturing of basic and fabricated metal (code 618X) a topic that relates to production/manufacturing of wood and paper based products, including printing (codes 6165 to 6169) a topic that relates to production/manufacturing in the petrochemical industry (codes 613X) a topic that relates to production/manufacturing in the railway sector (code 6148) a topic that relates to specific aspects or fields of industrial production/manufacturing (code 619X) a topic that relates to production/manufacturing in transportation-related industries, e.g., automotive, aerospace, and railways (code 614X) a topic related to (non-computational) theoretical aspects of materials modelling (code 7XXX if unique, 8XXX if interdisciplinary) theoretical aspects of (non-electronic, classical-mechanical) continuum modelling (code 73XX) theoretical aspects of discrete (atomistic and mesoscopic) modelling (code 72XX) theoretical aspects of electronic modelling (code 71XX) theoretical aspects of classical and/or quantum mechanics (code 78XX) theoretical aspects of interfacial phenomena and multiphase or heterogeneous systems (code 75XX) theoretical aspects of non-equilibrium states and physical processes (code 74XX) theoretical aspects of statistical mechanics and statistical approaches to materials modelling (code 76XX) theoretical aspects of phenomenological thermodynamics (code 77XX) operand specifier, i.e., an entity acted upon by an operator specifier operator level, i.e., a requirement level for competency statement operators operator specifier, i.e., the type of activity facilitated by an acquisition of the specified competency 1 physics subject heading, i.e., a topic included in the PhySH list developed by the APS presentation, i.e., a document that can be presented to a group of people as is recording, i.e., a recorded presentation slide presentation, i.e., a presentation in the form of slides specifier, i.e., a constitutive element of a learning outcome (acquired competency) description a training document is a document (as defined by IAO) that is related to training content on a virtual marketplace a training service is a tradeable object that provides training contents or activities 0 an elementary (part of a) course that is not further subdivided into course parts video citation, i.e., a citation that is about a video recording video recording, i.e., a recording with video content academic title, i.e., a titular rank that corresponds to an academic degree access rule, i.e., a communication annotation that specifies who is allowed to read the communicated content agent assembly, i.e., an agent entity that can have other agents as temporary or permanent constituent members appendix, i.e., a statement that cannot stand alone and needs to be combined with a communication body certifier, i.e., an agent who can issue certificates (communications that contain assessments) certifying expert, i.e., a certifier who is also an expert certifying resource, i.e., a certifier who is not a human agent collocution, i.e., an interlocution which, as its main feature or purpose, comments or adds material or data to another message comment, i.e., a collocution that serves the purpose of commenting on another message 1.0 completed status, i.e., a processed status expressing 1.0 fractional progress (100% completion) doctoral title, i.e., an academic title that signifies the possession of a doctorate degree interlocutor, i.e., an entity that can (potentially) send and receive communications at a virtual marketplace Interlocutor groups are conceptualizations for subclasses of the concept 'interlocutor'. interlocutor tag, i.e., an interlocutor type that specifies properties of an interlocutor which may co-determine the ability/suitability for trading with certain partners at a digital marketplace Interlocutor type, i.e., an annotation that characterizes kinds of interlocutors label, i.e., a remark or information item that can be carried by (i.e., associated with) a communication legal communication, i.e., a communication which, as its main feature or purpose, relates to legal, financial, or contractual issues legal statement, i.e., a statement which, as its main feature or purpose, relates to legal, financial, or contractual issues marketplace subject, i.e., an interlocutor who acts at one or multiple virtual marketplaces 1 message, i.e., a stand-alone communication (as opposed to an appendix) nondoctoral title, i.e., an academic title which does not confer a doctorate and also usually does not require a doctorate person, i.e., a stand-alone agent that does not have multiple constituent parts or components each of which could, e.g., act at a digital marketplace by themselves personal title, i.e., a title that can be carried by a human agent in association with the name postdoctoral title, i.e., an academic title that is usually only conferred on people with a doctorate processed status, i.e., a status expressing to what extent a communication and/or its contents or associated tasks have been processed or carried out read status, i.e., a status expressing that a communication has been read sent status, i.e., a status expressing that a communication has been sent signal i like, communicating that the author approves of the followed message 1 signal statement, i.e., a standardized shorthand reaction to another message status, i.e., a label that expresses information on the submission, reading, or exchange process of a communication task, i.e., a message that has an assignee Technology Transfer Institute (TTI), cf. the EMMC Translation Case Template titular rank, i.e., a personal title that is part of a hierarchy of titles translation communication, i.e., a communication which, as its main feature or purpose, relates to translation validation communication, i.e., a communication which, as its main feature or purpose, relates to validation virtual agent, i.e., any person that is not a human agent (this includes bots/engines, agent pseudonyms, etc.) Assisted Model Building with Energy Refinement (AMBER) Force Field is a family of force fields. Not to be confused with the related software tool. http://ambermd.org/AmberModels.php Angular three-body potential between particles within a molecule. Anisotropic United Atom force field. Ungerer et al., J. Chem. Phys. 112(12), 5499-5510, 2000. A potential defined between particles within a molecule. Sometimes called 'intra-molecular' potential. R. A. Buckingham and John Edward Lennard-Jones, The classical equation of state of gaseous helium, neon and argon, Proc. R. Soc. Lond. A., 168, 1938. 1 1 1 Charge smearing is sometimes used in combination with soft potentials (e.g., dpd potential) to avoid the divergence of the interaction energy of opposite charges. Chemistry at Harvard Macromolecular Mechanics (CHARMM) Force Field is a family of force fields. Not to be confused with the related software tool. http://mackerell.umaryland.edu/charmm_ff.shtml Combination rules or combining rules are equations that can be used to define the interaction parameters between unlike species combining the like-like ones. They apply to non-bonding forces. 2 A model object having as parts two or more model objects, which can be connected or not. For example: a molecule made of two bonded atoms; a polymer made of bonded monomers; or an unbonded pair made of a negative and a positive ion. Such unconnected objects are sometimes defined for convenience (e.g., to ensure the populations of two species are the same). 2 A potential that is defined by more than just one single functional form acting between a pair of species. For example, it is the sum of two or more potentials having different functional forms (e.g., a stretching potential and an angle potential) and/or it applies to at least two pairs of species with different parameters (e.g., a Mie potential between species pairs {A,A}, {A,B} and {B,B}). It can contain combination and/or exclusion rules. Dihedral four-body potential between particles within a molecule. It describes the interaction arising from torsional forces in molecules. Sometimes referred to as torsion potentials. Dissipative Particle Dynamics. Potential to be used in Dissipative Particle Dynamics simulations. It is the center of a DPD bead. DREIDING is a generic force field for molecular simulations. Mayo, S. L., Olafson, B. D., and Goddard, W. A., 1990, J. Phys. Chem., 94, 8897 1 1 Exclusion rules are rules that affect the strength of non-bonding forces within a molecule. In some communities, typically 1-2, 1-3 and 1-4 interactions are switched off or scaled. 1 1 A Force Field (FF), despite the name, in some areas (as computational chemistry and molecular simulations) refers to the functional form and parameter sets used to calculate the potential energy of a system of particles (atoms or coarse-grained particles). Families of popular FFs exist: they are typically developed witin a community, for a class of materials and using a certain metodology. Called Interatomic Potential in the physics community. Generalized AMBER force field. Junmei Wang, Romain M. Wolf, James W. Caldwell, Peter A. Kollman, David A. Case, 'Development and testing of a general amber force field',J. Comput. Chem. 25, 1157 (2004). GROningen MOlecular Simulation (GROMOS) Force Field is a family of force fields. Not to be confused with the related software tool. http://www.gromos.net/page.pl?page=about Hard-sphere potential. Improper dihedral four-body potential between particles within a molecule. It is used to restrict the geometry of a molecule. An algorithm to integrate Newton second law. A planar surface which affects interactions, for example a planar wall. An interaction site is a point which is involved in (experiences) some interaction. It can represent the center of a physical particle (an atom, a coarse-grained bead), but also be a ficticious particle. For example: consider three sites, one carries a mass, one an electric charge +q, the other a charge -q. The three sites individually have no physical counterpart; however, combined together, they allow to model an object that has a mass and a charge dipole moment. A surface which affects interactions, for example a wall. It is described as a continuum surface, not as a collection of sites. The Martini force field is a coarse-grained (CG) force field suited for molecular dynamics simulations of biomolecular systems. S.J. Marrink, H.J. Risselada, S. Yefimov, D.P. Tieleman, A.H. de Vries. 'The MARTINI forcefield: coarse grained model for biomolecular simulations'. J. Phys. Chem. B, 111:7812-7824, 2007. http://cgmartini.nl/index.php 1 Mie n-m potential. It includes the Lennard-Jones potential as a special case. Gustav Mie,'Zur kinetischen Theorie der einatomigen Körper', Annalen der Physik 11 pp. 657-697 (1903). J. E. Jones. On the determination of molecular fields. II. From the equation of state of a gas. Proceedings of the Royal Society of London Series A, 106(738):463–477, October 1924. An algorithm for energy minimization/geometry optimization. Type of object entering the model (e.g., rigid, flexible, or structureless objects). Molecular Dynamics. Molecular Mechanics or Molecular Statics. Molecular Monte Carlo method. A potential defined between particles of given species, that is not associated to bonding and acts between and within molecules. It is commonly switched off for 'closest' particles. Sometimes called 'inter-molecular potential', even if this is strictly correct only for small molecules, not for bigger ones. Non-conservative force, typically appearing in coarse-grained models. For example, random and drag forces in Dissipative Particle Dynamics, that together act as a thermostat. Optimized Potentials for Liquid Simulations (OPLS) is a family of force fields. It contains both All-Atomistic (AA) and United-Atom (UA) force fields. Jorgensen WL, Maxwell DS, Tirado-Rives J (1996). 'Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids'. J. Am. Chem. Soc. 118 (45): 11225–11236. Jorgensen WL, Tirado-Rives J (1988). 'The OPLS Force Field for Proteins. Energy Minimizations for Crystals of Cyclic Peptides and Crambin'. J. Am. Chem. Soc. 110 (6): 1657–1666.'. Polycarbonate Compatible Force Field. Huai Sun, Stephen J. Mumby, Jon R. Maple, and Arnold T. Hagler, 'An ab Initio CFF93 All-Atom Force Field for Polycarbonates', J. Am. Chem. Soc. 116, 2978-2987 (1994). A planar wall (i.e, a boundary surface). It is described as a continuum, not as a collection of sites. The mathematical expression (functional form) of a potential energy, i.e., of the energy associated with a conservative force. It is a building block of composite potentials (cf. composite_potential class). It can concern both interactions of particles between them and with the external world. ReaxFF: A Reactive Force Field for Hydrocarbons. van Duin, ACT; Dasgupta, S; Lorant, F; Goddard, WA, 'ReaxFF: A Reactive Force Field for Hydrocarbons.', J. Phys. Chem. A 105, 9396-9409 (2001) A potential for the interaction between a site and a surface (e.g., between a particle and a wall). Bonding two-body potential between particles within a molecule. It is a function of the inter-particle distance. Transferable Potentials for Phase Equilibria. Eggimann et al., Mol. Sim. 40(1-3), 101-105, 2014 The Universal Force Field (UFF) is a full periodic-table force field. A. K. Rappe, C. J. Casewit, K. S. Colwell, W. A. Goddard, W. M. Skiff, 'UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations', J. Am. Chem. Soc. 114, 10024-10035 (1992). A site that, together with others, forms a boundary wall. Such sites are typically frozen (i.e., their positions are fixed in time). A cell, i.e., an elementary volume element 2 Computational Fluid Dynamics. Boundary condition where the value of a quantity is set on the specified boundary. Schemes for discretization of the divergence of quantities. 1D description of the problem. 2D description of the problem. 3D description of the problem. Equation of State Method. A face of a cell, i.e., an elementary surface element 1 1 1 1 An equation of state (EOS) referring to a free energy (e.g., Helmhotz free energy) is denoted as a fundamental EOS. Schemes for discretization of the gradient of quantities. A surface which affects interactions, for example a wall. It is described as a continuum surface, not in terms of elementary faces. See also the interaction_surface class in VISO-AM Lattice Cluster Theory. Jacek Dudowicz and Karl F. Freed, Effect of monomer structure and compressibility on the properties of multicomponent polymer blends and solutions: 1. Lattice cluster theory of compressible systems, Macromol. 24, 5076--5095, 1991. 1D continuum mesh. 2D continuum mesh. 3D continuum mesh. Type of object entering the model (e.g., a fluid or an interaction surface). Boundary condition where the value of a quantity is set on the specified boundary. Statistical Associating Fluid Theory. Walter G. Chapman, Keith E. Gubbins, George Jackson, Maciej Radosz, New reference equation of state for associating liquids, Ind. Eng. Chem. Res. 29, 1709--1721, 1990. Schemes for discretization of quantities in space. Schemes for discretization of quantities in time. An equation of state (EOS) involving pressure, density, temperature, composition is denoted as a thermal EOS. basis set expansion of electronic states Electronic Structure R. M. Martin 2004 Cambridge University Press Boundary condition for DFT A classical object, i.e., an object described at a classical mechanics level. For example, an object representing an atomic nucleus. See also the model_object class in VISO-AM Approach for core electrons (Quantum) Density Functional Theory. Inclusion of electric fields in DFT Algorithm that diagonalizes Kohn-Sham Hamiltonian Algorithm for mixing the electron densities during SCF Algorithm for the smearing of electronic populations Inclusion of spin interaction in DFT Modern Quantum Chemistry A. Szabo, N. S. Ostlund 1996 Dover books on Chemistry DFT functional correction schemes Exchange correlation potentials Electronic Structure R. M. Martin 2004 Cambridge University Press Model features the constitute the construction of the electronic Hamiltonian Phys. Rev. B 44, 943 1991 Electronic Structure R. M. Martin 2004 Cambridge University Press Algorithm for optimisation of the nuclear coordinates Algorithm for the generation of the kpoint grid Local Density Approximation Electronic Structure R. M. Martin 2004 Cambridge University Press Essentials of Computational Chemistry, 2nd Ed. C. J. Cramer 2004 John Wiley & Sons. Type of object entering the model (e.g., quantum or classical). Electronic Structure R. M. Martin 2004 Cambridge University Press A quantum object, i.e., an object described at a quantum mechanics level (for example, via a wavefunction). For example, an object representing an electronic cloud. Computation strategy based on system symmetries J. Phys.: Condens. Matter 21 8 2009 Model features that relate to the electronic wavefunction An entity (individual, group, institution) that can potentially act on a virtual marketplace. application programming interface (API) A classifier (e.g., the granularity level) that is relevant for materials modelling software command line interface (CLI) A tool that changes the data without altering the physical state itself (e.g., it changes the numerical representation of a state, cf. RoMM). interface for data, can be file-based or stream-based A tool that enriches the dataset/state description by further information calculated based on the information already contained in the state. Examples include averaging, interpolation and the calculation of physical quantities (cf. RoMM). graphical user interface (GUI) Regulation of the right to use, modify and distribute something, in this case software. Software license, as characterized in the Software Ontology (SWO) License clause, as characterized in the Software Ontology (SWO) Capability of a software tool, intended as a model aspect that can be addressed. ('model' intended as in MODA). E.g., composite or structureless, rigid or flexible, classical or quantum objects. Type of object entering the model and carrying the degrees of freedom. High level concept related to modelling, as statistical mechanics, the RoMM model types, fundamental physics equation, etc. A tool that processes the raw data obtained solving the governing equations. Note that this splitting between solving and processing is a logical one (cf. RoMM), it does not necessarily imply the existence of a separate piece of software. In fact, some of these post-processing functionalities are often embedded in the simulation engine itself (e.g., the calculation of the system energy in a MD simulation is typically done on the fly by the solver itself). A tool that helps in setting up a simulation (e.g., to generate the initial configuration). A language that can be used to write software. A tool that solves the governing equations. A computer program. Can be a software tool, a compiler (lower level, closer to the hardware) or an operating system. Interface between a software and a user or a client (i.e., a program or device) Some sub-classes of this class are taken from the SWO software interface class (swo:SWO_9000050) 1 1 Allows to describe the addition/removal of features between versions of a software tool. 1 1 To describe (as text) the changes between versions of a software. An aspect of the numerical method used to solve the governing equations. Capability of a software tool, intended as a numerical aspect or an algorithm which is implemented. ('solver' intended as in MODA) A tool to read and visualize data (with no changes or additions to the data, cf. RoMM). wrapper (interface): an outer (more abstract) layer as compared to an application programming interface, and usually providing a reduced and more specific set of functionalities accuracy assertion, i.e., statement on an uncertainty, error, or deviation from the most accurate possible value assertion, i.e., a claim or proposition (e.g., stated within an assessment) certificate, i.e., a validation statement by which an assessment is stated material property information, i.e., an assertion referring to a (thermodynamic or mechanical) material property relative deviation, i.e., an accuracy assertion in which the relative magnitude of an error or uncertainty is given, normalized by the absolute magnitude of the value to which the assertion refers revision, i.e., a review assessment by which a replacement for the entity under review is recommended validation infrastructure, i.e., an infrastructure which, as its main feature or purpose, relates to validation validation statement, i.e., a statement which, as its main feature or purpose, relates to validation 1 1 1 1 1 A field is a function defining the values taken by a variable across space (i.e., as a function of position). Fields are mostly used in continuum descriptions, but also in others (e.g., in the post-processing of atomistic-mesoscopic descriptions). 2 A relation between two or more variables (e.g., the radial distribution function, the energy density of states). It can be defined via a mathematical equation or via tabulated values. 1 1 1 1 1 1 OBJECT 1 2 PAIR true 1 Hydrostatic pressure field. 1 1 1 1 The position of an object with respect to another one. 1 1 The velocity of an object with respect to another one. A variable that is a scalar (with respect to real space). Whatever the spatial dimension of a system is, it is specified by just one element. 1 a variable defining the composition of the system (e.g., the number of species, in a broad sense, as particle/object types, and their populations/amounts). Depending on the system (simulating a finite or an infinite medium) and the model type (particle-based or continuum), populations, number/mass densities or others can be more appropriate. size of the simulation box SYSTEM 1 A variable that is a tensor (with respect to real space). In a system of spatial dimension N, it is specified by NxN elements. 1 1 UNIVERSE a variable in the mathematical sense, i.e. a symbol that stands for a quantity in a mathematical expression A variable that is a vector (with respect to real space). In a system of spatial dimension N, it is specified by N elements. 1 A versor, i.e., a unit vector; it indicates a direction in real space. It can be univocally specified by two elements. Universe interlocutor group interlocutor_group license license materials modelling topic mm_topic Operator level (i.e., competency level) Operator level Physical Equation (PE) type Physical Equation (PE) type programming language programming_language Project size Project size the factual realization (scenario, possible world, or environment that is there in reality) Bottled SAFT EMMC Newsletter https://www.iso.org/standard/29581.html StarCCM+ input format VIMMP Marketplace Certificate Registry VIMMP Newsletter VOCTA control/settings format Large Large Large Small Small Small granularity level label: atomistic materials modelling granularity level label: continuum materials modelling granularity level label: electronic materials modelling EOS phase-equilibrium solver EOS single-phase solver PE type A.1: Classical-mechanical density functional theory (atomistic) PE_TYPE_A.1 PE_TYPE_A.1 PE type A.2: Molecular statics (atomistic), energy minimization PE_TYPE_A.2 PE_TYPE_A.2 PE type A.3: Molecular dynamics (atomistic) PE_TYPE_A.3 PE_TYPE_A.3 PE type A.4: Partition function (atomistic), e.g., for a Monte Carlo solver PE_TYPE_A.4 PE_TYPE_A.4 PE type A.5: Atomistic spin model PE_TYPE_A.5 PE_TYPE_A.5 PE type A.6: Statistical transport model (atomistic) PE_TYPE_A.6 PE_TYPE_A.6 PE type CO.1: Continuum solid mechanics PE_TYPE_CO.1 PE_TYPE_CO.1 PE type CO.2: Continuum fluid mechanics PE_TYPE_CO.2 PE_TYPE_CO.2 PE type CO.3: Continuum modelling of heat transfer and thermomechanics PE_TYPE_CO.3 PE_TYPE_CO.3 PE type CO.4: Phase field model or continuum density gradient theory PE_TYPE_CO.4 PE_TYPE_CO.4 PE type CO.5: Continuum thermodynamics PE_TYPE_CO.5 PE_TYPE_CO.5 PE type CO.6: Continuum modelling of chemical reaction kinetics PE_TYPE_CO.6 PE_TYPE_CO.6 PE type CO.7: Continuum electromagnetism model (including optics, magnetism, etc.) PE_TYPE_CO.7 PE_TYPE_CO.7 PE type CO.8: Continuum process model (including devices and components of chemical/mechanical processes, flow-chart models, etc.) PE_TYPE_CO.8 PE_TYPE_CO.8 PE type EL.1: Ab-initio quantum mechanical (or first principle) model PE_TYPE_EL.1 PE_TYPE_EL.1 PE type EL.2: Electronic many-body and/or effective Hamiltonian model PE_TYPE_EL.2 PE_TYPE_EL.2 PE type EL.3: QM model of the response to time-dependent fields PE_TYPE_EL.3 PE_TYPE_EL.3 PE type EL.4: Statistical charge transport model PE_TYPE_EL.4 PE_TYPE_EL.4 PE type EL.5: Statistical electron spin transport model PE_TYPE_EL.5 PE_TYPE_EL.5 PE type M.1: Classical-mechanical density functional theory (mesoscopic) PE_TYPE_M.1 PE_TYPE_M.1 PE type M.2: Molecular statics (mesoscopic), i.e., energy minimization PE_TYPE_M.2 PE_TYPE_M.2 PE type M.3: Molecular dynamics (mesoscopic), i.e., coarse-grained or united-atom modelling PE_TYPE_M.3 PE_TYPE_M.3 PE type M.4: Partition function (mesoscopic), e.g., for a Monte Carlo solver PE_TYPE_M.4 PE_TYPE_M.4 PE type M.5: Micromagnetism model PE_TYPE_M.5 PE_TYPE_M.5 PE type M.6: Statistical transport model (mesoscopic) PE_TYPE_M.6 PE_TYPE_M.6 granularity level label: mesoscopic materials modelling molecular dynamics solver Monte Carlo solver 1.0 trajectory analyser, i.e., a postprocessor that analyses simulation trajectory output 0 1 2 3 0 1 2 3 0.0 0 1 2 3 0 1 2 3 Expert 4 Expert Expert 400 an unspecified learning operator at the expert level expert level operator (unspecified) 420 to review/evaluate critically 425 to advise/manage 430 to characterize experimentally 435 to document 440 to carry out professional work 445 to correspond 450 to teach 455 to plan/project/propose 460 to conduct an exam/assessment 465 to systematize 470 to expand/extend/generalize 475 to simplify/reduce 480 to innovate/develop Basic (Beginner) 1 Basic Basic Intermediate 2 Intermediate Intermediate Advanced 3 Advanced Advanced 100 an unspecified learning operator at the basic level, as categorized by the KMK document KMK level I operator (unspecified) 120 assign the specific terms to a given structure name/label 130 give the main features or general principles in a structured way outline/present 140 give names/terms or other brief answers, leaving out the explanation list/give 150 write down procedures, observations and results (or discussions and conclusions), if applicable, following scientific conventions write a lab report/data log 160 clearly lay out facts/structures/results by means of a graph/diagram/table or similar sketch 170 create an exact graphical representation draw 200 an unspecified learning operator at intermediate level, as categorized by the KMK document KMK level II operator (unspecified) 215 give a criteria-based account of similarities and differences between phenomena, objects, or processes compare 220 reach a conclusion from the information given deduce 225 find an approximate and reasonable value for an unknown quantity estimate 230 investigate phenomena, data, etc., systematically considering and representing parts or features and relationships or connections analyse and identify 235 use a known idea, equation, principle, theory, or law in a new situation apply 240 insert the corresponding values into an equation and generate the result calculate 245 give a detailed and structured description of something using the appropriate terminology describe 250 generate a result from data given (graphically or numerically) find 255 give a detailed account of causes, reasons, or mechanisms to illuminate structures, processes, and relationships explain 260 describe, explain, and give examples describe and explain 265 represent processes and facts verbally or symbolically formulate 270 manipulate mathematical relationships to obtain a new equation or relationship, commenting the main steps on the way derive 275 arrange systematically, in proper order or appropriately grouped, based on existing principles or according to certain features sort/group/classify 280 check facts and interrelations for quality, performance, and/or reliability test/verify 285 research a subject to discover information and facts investigate/examine 290 formulate or derive a general statement generalize 295 give a brief account or summary summarize 300 an unspecified learning operator at the advanced level, as categorized by the KMK document KMK level III operator (unspecified) 320 suggest or construct a clearly focused and justified assumption propose a hypothesis 330 process data and results, deduce a relationship between variables, make general statements, and assess implications evaluate 340 relate pheonomena to underlying rules, (physical) laws, and causal relationships justify/give reasons 350 judge something on the basis of scientific criteria or methods comment on/assess 360 show something by means of factual argumentation and logical reasoning prove 370 investigate or examine by argument, give and weigh arguments for and against something discuss 380 find explanations for phenomena/data to reach conclusions interpret 390 come up with a design for an experiment or a structured approach to investigate a problem plan Topic: Materials modelling (general) 0 MM_TOPIC_0000 MM_TOPIC_0000 Topic: Basic prerequisites (general) 1000 MM_TOPIC_1000 MM_TOPIC_1000 Topic: Basic prerequisites in chemical and process engineering, biotechnology, petrochemistry, and organic chemistry 1100 MM_TOPIC_1100 MM_TOPIC_1100 Topic: Foundations in biotechnology and nutritional chemistry 1110 MM_TOPIC_1110 MM_TOPIC_1110 Topic: Foundations in fluid process engineering 1120 MM_TOPIC_1120 MM_TOPIC_1120 Topic: Foundations in industrial and applied chemistry and chemical reaction technology 1130 MM_TOPIC_1130 MM_TOPIC_1130 Topic: Foundations in organic chemistry 1140 MM_TOPIC_1140 MM_TOPIC_1140 Topic: Foundations in petrochemical engineering 1150 MM_TOPIC_1150 MM_TOPIC_1150 Topic: Foundations in thermal and general process engineering 1160 MM_TOPIC_1160 MM_TOPIC_1160 Topic: Foundations in mechanical process engineering and particle technology 1170 MM_TOPIC_1170 MM_TOPIC_1170 Topic: Foundations in chemical engineering thermodynamics 1180 MM_TOPIC_1180 MM_TOPIC_1180 Topic: Basic prerequisites in economics, marketing, and business administration 1200 MM_TOPIC_1200 MM_TOPIC_1200 Topic: Basic prerequisites in information technology, computer science, and progamming 1300 MM_TOPIC_1300 MM_TOPIC_1300 Topic: Foundations in data analysis/data science 1360 MM_TOPIC_1300 MM_TOPIC_1300 Topic: Foundations in data technology and/or (research) data management 1370 MM_TOPIC_1370 MM_TOPIC_1370 Topic: Basic prerequisites in materials science and general or inorganic chemistry 1400 MM_TOPIC_1400 MM_TOPIC_1400 Topic: Basic prerequisites in mathematics, statistics, and logic 1500 MM_TOPIC_1500 MM_TOPIC_1500 Topic: Basic prerequisites in mechanical, aerospace, civil, electrical, and general engineering 1600 MM_TOPIC_1600 MM_TOPIC_1600 Topic: Basic prerequisites in physics and theoretical or physical chemistry 1700 MM_TOPIC_1700 MM_TOPIC_1700 Topic: Foundations in solid-state physics 1730 MM_TOPIC_1730 MM_TOPIC_1730 Topic: Foundations in statistical mechanics and/or statistical physics 1750 MM_TOPIC_1750 MM_TOPIC_1750 Topic: Interdisciplinary basic prerequisites 1800 MM_TOPIC_1800 MM_TOPIC_1800 Topic: Secondary or pre-undergraduate level education and general basic knowledge 1900 MM_TOPIC_1900 MM_TOPIC_1900 Topic: Computational or numerical (beyond basic prerequisites) 3000 MM_TOPIC_3000 MM_TOPIC_3000 Topic: Computational aspects of electronic modelling 3100 MM_TOPIC_3100 MM_TOPIC_3100 Topic: Computational aspects of physical equation EL.1 3120 MM_TOPIC_3120 MM_TOPIC_3120 Topic: Hartree-Fock approach (HF) 3123 MM_TOPIC_3123 MM_TOPIC_3123 Topic: Computational aspects of physical equation EL.2 3130 MM_TOPIC_3130 MM_TOPIC_3130 Topic: Density matrix renormalization group (DMRG) method 3133 MM_TOPIC_3133 MM_TOPIC_3133 Topic: Computational aspects of physical equation EL.3 3140 MM_TOPIC_3140 MM_TOPIC_3140 Topic: Computational aspects of physical equation EL.4 3150 MM_TOPIC_3150 MM_TOPIC_3150 Topic: Computational aspects of physical equation EL.5 3160 MM_TOPIC_3160 MM_TOPIC_3160 Topic: Computational aspects of discrete (atomistic and mesoscopic) modelling 3200 MM_TOPIC_3200 MM_TOPIC_3200 Topic: Computational aspects of physical equations A.1/M.1 3220 MM_TOPIC_3220 MM_TOPIC_3220 Topic: Computational aspects of physical equation A.1 specifically 3222 MM_TOPIC_3222 MM_TOPIC_3222 Topic: Computational aspects of physical equation M.1 specifically 3225 MM_TOPIC_3225 MM_TOPIC_3225 Topic: Computational aspects of physical equations A.2/M.2 3230 MM_TOPIC_3230 MM_TOPIC_3230 Topic: Computational aspects of physical equation A.2 specifically 3232 MM_TOPIC_3232 MM_TOPIC_3232 Topic: Computational aspects of physical equation M.2 specifically 3235 MM_TOPIC_3235 MM_TOPIC_3235 Topic: Computational aspects of physical equations A.3/M.3 3240 MM_TOPIC_3240 MM_TOPIC_3240 Topic: Computational aspects of physical equation A.3 specifically 3242 MM_TOPIC_3242 MM_TOPIC_3242 Topic: Computational aspects of physical equation M.3 specifically 3245 MM_TOPIC_3245 MM_TOPIC_3245 Topic: Computational aspects of physical equations A.4/M.4 3250 MM_TOPIC_3250 MM_TOPIC_3250 Topic: Computational aspects of physical equation A.4 specifically 3252 MM_TOPIC_3252 MM_TOPIC_3252 Topic: Computational aspects of physical equation M.4 specifically 3255 MM_TOPIC_3255 MM_TOPIC_3255 Topic: Computational aspects of physical equations A.5/M.5 3260 MM_TOPIC_3260 MM_TOPIC_3260 Topic: Computational aspects of physical equation A.5 specifically 3262 MM_TOPIC_3262 MM_TOPIC_3262 Topic: Computational aspects of physical equation M.5 specifically 3265 MM_TOPIC_3265 MM_TOPIC_3265 Topic: Computational aspects of physical equations A.6/M.6 3270 MM_TOPIC_3270 MM_TOPIC_3270 Topic: Computational aspects of physical equation A.6 specifically 3272 MM_TOPIC_3272 MM_TOPIC_3272 Topic: Computational aspects of physical equation M.6 specifically 3275 MM_TOPIC_3275 MM_TOPIC_3275 Topic: Computational aspects of (non-electronic, classical-mechanical) continuum modelling 3300 MM_TOPIC_3300 MM_TOPIC_3300 Topic: Computational aspects of physical equation CO.1 3320 MM_TOPIC_3320 MM_TOPIC_3320 Topic: Computational aspects of physical equation CO.2 3330 MM_TOPIC_3330 MM_TOPIC_3330 Topic: Computational aspects of physical equation CO.3 3340 MM_TOPIC_3340 MM_TOPIC_3340 Topic: Computational aspects of physical equation CO.4 3350 MM_TOPIC_3350 MM_TOPIC_3350 Topic: Computational aspects of physical equation CO.5 3360 MM_TOPIC_3360 MM_TOPIC_3360 Topic: Computational aspects of physical equation CO.6 3370 MM_TOPIC_3370 MM_TOPIC_3370 Topic: Computational aspects of physical equation CO.7 3380 MM_TOPIC_3380 MM_TOPIC_3380 Topic: Computational aspects of physical equation CO.8 3390 MM_TOPIC_3390 MM_TOPIC_3390 Topic: Computational aspects of non-equilibrium states and physical processes 3400 MM_TOPIC_3400 MM_TOPIC_3400 Topic: Rare-event simulation methods 3460 MM_TOPIC_3460 MM_TOPIC_3460 Topic: Rare-event simulation by biased/forced dynamics (metadynamics, methods based on Jarzynski's theorem, etc.) 3462 MM_TOPIC_3462 MM_TOPIC_3462 Topic: Rare-event simulation by biased stochastic sampling (umbrella sampling, Wang-Landau sampling, etc.) 3464 MM_TOPIC_3464 MM_TOPIC_3464 Topic: Rare-event simulation by replica-exchange methods 3466 MM_TOPIC_3466 MM_TOPIC_3466 Topic: Rare-event simulation by statistics over trajectories, e.g., path-sampling based methods (FFS, TIS, TPS, etc.) 3468 MM_TOPIC_3468 MM_TOPIC_3468 Topic: Computational aspects of interfacial phenomena and multiphase or heterogeneous systems 3500 MM_TOPIC_3500 MM_TOPIC_3500 Topic: Computational aspects of statistical mechanics and statistical approaches to materials modelling 3600 MM_TOPIC_3600 MM_TOPIC_3600 Topic: Computational aspects of phenomenological thermodynamics 3700 MM_TOPIC_3700 MM_TOPIC_3700 Topic: Computational aspects of classical and/or quantum mechanics 3800 MM_TOPIC_3800 MM_TOPIC_3800 Topic: Data science and technology (beyond basic prerequisites) 4000 MM_TOPIC_4000 MM_TOPIC_4000 Topic: Materials (beyond basic prerequisites) 5000 MM_TOPIC_5000 MM_TOPIC_5000 Topic: Materials science and engineering (combining multiple or all fields) 5100 MM_TOPIC_5100 MM_TOPIC_5100 Topic: Fluids 5200 MM_TOPIC_5200 MM_TOPIC_5200 Topic: Biomaterials 5300 MM_TOPIC_5300 MM_TOPIC_5300 Topic: Living matter 5330 MM_TOPIC_5330 MM_TOPIC_5330 Topic: Ceramics 5350 MM_TOPIC_5350 MM_TOPIC_5350 Topic: Composites 5400 MM_TOPIC_5400 MM_TOPIC_5400 Topic: Electrolytes 5450 MM_TOPIC_5450 MM_TOPIC_5450 Topic: Metals 5500 MM_TOPIC_5500 MM_TOPIC_5500 Topic: Minerals 5550 MM_TOPIC_5550 MM_TOPIC_5550 Topic: Nanomaterials 5600 MM_TOPIC_5600 MM_TOPIC_5600 Topic: Organic chemistry and related materials science and engineering 5650 MM_TOPIC_5650 MM_TOPIC_5650 Topic: Polymers 5700 MM_TOPIC_5700 MM_TOPIC_5700 Topic: Semiconductors 5750 MM_TOPIC_5750 MM_TOPIC_5750 Topic: Low-temperature materials science and engineering 5800 MM_TOPIC_5800 MM_TOPIC_5800 Topic: Unstable, metastable, and transition states of materials 5850 MM_TOPIC_5850 MM_TOPIC_5850 Topic: Specific phenomena in materials science and engineering 5900 MM_TOPIC_5900 MM_TOPIC_5900 Topic: Social, economic, community (beyond basic prerequisites) 6000 MM_TOPIC_6000 MM_TOPIC_6000 Topic: Industrial production/manufacturing 6100 MM_TOPIC_6100 MM_TOPIC_6100 Topic: Production/manufacturing in the chemical industry (including polymers, excluding the petrochemical industry) 6120 MM_TOPIC_6120 MM_TOPIC_6120 Topic: Production/manufacturing in the petrochemical industry 6130 MM_TOPIC_6130 MM_TOPIC_6130 Topic: Production/manufacturing in transportation-related industries (e.g., automotive, aerospace, and railway related manufacturing) 6140 MM_TOPIC_6140 MM_TOPIC_6140 Topic: Production/manufacturing in the aerospace sector 6142 MM_TOPIC_6142 MM_TOPIC_6142 Topic: Production/manufacturing in the automotive sector 6144 MM_TOPIC_6144 MM_TOPIC_6144 Topic: Production/manufacturing in the railway sector 6148 MM_TOPIC_6148 MM_TOPIC_6148 Topic: Production/manufacturing in biotechnology (excluding pharmaceutical applications) 6150 MM_TOPIC_6150 MM_TOPIC_6150 Topic: Production/manufacturing in food-related industries (including beverages and tobacco) 6155 MM_TOPIC_6155 MM_TOPIC_6155 Topic: Production/manufacturing in industries related to pharmaceutical and medical applications 6160 MM_TOPIC_6160 MM_TOPIC_6160 Topic: Production/manufacturing of wood and paper based products (including printing) 6165 MM_TOPIC_6165 MM_TOPIC_6165 Topic: Production/manufacturing of electrical products and equipment 6170 MM_TOPIC_6170 MM_TOPIC_6170 Topic: Production/manufacturing of industrial machinery and equipment 6175 MM_TOPIC_6175 MM_TOPIC_6175 Topic: Production/manufacturing of basic and fabricated metal 6180 MM_TOPIC_6180 MM_TOPIC_6180 Topic: Specific aspects or fields of industrial production/manufacturing 6190 MM_TOPIC_6190 MM_TOPIC_6190 Topic: Theoretical (beyond basic prerequisites; excluding computational and numerical aspects) 7000 MM_TOPIC_7000 MM_TOPIC_7000 Topic: Theoretical aspects of electronic modelling 7100 MM_TOPIC_7100 MM_TOPIC_7100 Topic: Theoretical aspects of physical equation EL.1 7120 MM_TOPIC_7120 MM_TOPIC_7120 Topic: Time-dependent DFT (TDDFT) 7124 MM_TOPIC_7124 MM_TOPIC_7124 Topic: Theoretical aspects of physical equation EL.2 7130 MM_TOPIC_7130 MM_TOPIC_7130 Topic: Many-body perturbation theory (MBPT) 7134 MM_TOPIC_7134 MM_TOPIC_7134 Topic: Dynamical Mean Field Theory (DMFT) 7136 MM_TOPIC_7136 MM_TOPIC_7136 Topic: High Temperature Density Functional Theory (HT-DFT) 7138 MM_TOPIC_7138 MM_TOPIC_7138 Topic: Theoretical aspects of physical equation EL.3 7140 MM_TOPIC_7140 MM_TOPIC_7140 Topic: Theoretical aspects of physical equation EL.4, i.e., non-equilibrium Green's functions (NEGF) 7150 MM_TOPIC_7150 MM_TOPIC_7150 Topic: Theoretical aspects of physical equation EL.5 7160 MM_TOPIC_7160 MM_TOPIC_7160 Topic: Theoretical aspects of discrete (atomistic and mesoscopic) modelling 7200 MM_TOPIC_7200 MM_TOPIC_7200 Topic: Theoretical aspects of physical equations A.1/M.1 7220 MM_TOPIC_7220 MM_TOPIC_7220 Topic: Theoretical aspects of physical equation A.1 specifically 7222 MM_TOPIC_7222 MM_TOPIC_7222 Topic: Theoretical aspects of physical equation M.1 specifically 7225 MM_TOPIC_7225 MM_TOPIC_7225 Topic: Theoretical aspects of physical equations A.2/M.2 7230 MM_TOPIC_7230 MM_TOPIC_7230 Topic: Theoretical aspects of physical equation A.2 specifically 7232 MM_TOPIC_7232 MM_TOPIC_7232 Topic: Theoretical aspects of physical equation M.2 specifically 7235 MM_TOPIC_7235 MM_TOPIC_7235 Topic: Theoretical aspects of physical equations A.3/M.3 7240 MM_TOPIC_7240 MM_TOPIC_7240 Topic: Theoretical aspects of physical equation A.3 specifically 7242 MM_TOPIC_7242 MM_TOPIC_7242 Topic: Theoretical aspects of physical equation M.3 specifically 7245 MM_TOPIC_7245 MM_TOPIC_7245 Topic: Theoretical aspects of physical equations A.4/M.4 7250 MM_TOPIC_7250 MM_TOPIC_7250 Topic: Theoretical aspects of physical equation A.4 specifically 7252 MM_TOPIC_7252 MM_TOPIC_7252 Topic: Theoretical aspects of physical equation M.4 specifically 7255 MM_TOPIC_7255 MM_TOPIC_7255 Topic: Theoretical aspects of physical equations A.5/M.5 7260 MM_TOPIC_7260 MM_TOPIC_7260 Topic: Theoretical aspects of physical equation A.5 specifically 7262 MM_TOPIC_7262 MM_TOPIC_7262 Topic: Theoretical aspects of physical equation M.5 specifically 7265 MM_TOPIC_7265 MM_TOPIC_7265 Topic: Computational aspects of physical equations A.6/M.6 7270 MM_TOPIC_7270 MM_TOPIC_7270 Topic: Computational aspects of physical equation A.6 specifically 7272 MM_TOPIC_7272 MM_TOPIC_7272 Topic: Computational aspects of physical equation M.6 specifically 7275 MM_TOPIC_7275 MM_TOPIC_7275 Topic: Theoretical aspects of (non-electronic, classical-mechanical) continuum modelling 7300 MM_TOPIC_7300 MM_TOPIC_7300 Topic: Theoretical aspects of physical equation CO.1 7320 MM_TOPIC_7320 MM_TOPIC_7320 Topic: Theoretical aspects of physical equation CO.2 7330 MM_TOPIC_7330 MM_TOPIC_7330 Topic: Theoretical aspects of physical equation CO.3 7340 MM_TOPIC_7340 MM_TOPIC_7340 Topic: Theoretical aspects of physical equation CO.4 7350 MM_TOPIC_7350 MM_TOPIC_7350 Topic: Theoretical aspects of physical equation CO.5 7360 MM_TOPIC_7360 MM_TOPIC_7360 Topic: Theoretical aspects of physical equation CO.6 7370 MM_TOPIC_7370 MM_TOPIC_7370 Topic: Theoretical aspects of physical equation CO.7 7380 MM_TOPIC_7380 MM_TOPIC_7380 Topic: Theoretical aspects of physical equation CO.8 7390 MM_TOPIC_7390 MM_TOPIC_7390 Topic: Theoretical aspects of non-equilibrium states and physical processes 7400 MM_TOPIC_7400 MM_TOPIC_7400 Topic: Theoretical aspects of interfacial phenomena and multiphase or heterogeneous systems 7500 MM_TOPIC_7500 MM_TOPIC_7500 Topic: Theoretical aspects of statistical mechanics and statistical approaches to materials modelling 7600 MM_TOPIC_7600 MM_TOPIC_7600 Topic: Theoretical aspects of phenomenological thermodynamics 7700 MM_TOPIC_7700 MM_TOPIC_7700 Topic: Theoretical aspects of classical and/or quantum mechanics 7800 MM_TOPIC_7800 MM_TOPIC_7800 Topic: Interdisciplinary (beyond basic prerequisites) 8000 MM_TOPIC_8000 MM_TOPIC_8000 Topic: Interdisciplinary studies with significant computational and data-science aspects 8340 MM_TOPIC_8340 MM_TOPIC_8340 Topic: Interdisciplinary studies with significant computational and material-property aspects 8350 MM_TOPIC_8350 MM_TOPIC_8350 Topic: Interdisciplinary studies with significant computational and socio-economic aspects 8360 MM_TOPIC_8360 MM_TOPIC_8360 Topic: Interdisciplinary studies with significant computational and theoretical aspects 8370 MM_TOPIC_8370 MM_TOPIC_8370 Topic: Interdisciplinary studies with significant computational and side-interest aspects 8390 MM_TOPIC_8390 MM_TOPIC_8390 Topic: Interdisciplinary studies with significant data-science and material-property aspects 8450 MM_TOPIC_8450 MM_TOPIC_8450 Topic: Bioinformatics applied to genomics/genome analysis 8454 MM_TOPIC_8454 MM_TOPIC_8454 Topic: Interdisciplinary studies with significant data-science and socio-economic aspects 8460 MM_TOPIC_8460 MM_TOPIC_8460 Topic: Interdisciplinary studies with significant data-science and theoretical aspects 8470 MM_TOPIC_8470 MM_TOPIC_8470 Topic: Interdisciplinary studies with significant data-science and side-interest aspects 8490 MM_TOPIC_8490 MM_TOPIC_8490 Topic: Interdisciplinary studies with significant material-property and socio-economic aspects 8560 MM_TOPIC_8560 MM_TOPIC_8560 Topic: Interdisciplinary studies with significant material-property and theoretical aspects 8570 MM_TOPIC_8570 MM_TOPIC_8570 Topic: Interdisciplinary studies with significant material-property and side-interest aspects 8590 MM_TOPIC_8590 MM_TOPIC_8590 Topic: Interdisciplinary studies with significant socio-economic and theoretical aspects 8670 MM_TOPIC_8670 MM_TOPIC_8670 Topic: Interdisciplinary studies with significant socio-economic and side-interest aspects 8690 MM_TOPIC_8690 MM_TOPIC_8690 Topic: Interdisciplinary studies with significant theoretical and side-interest aspects 8790 MM_TOPIC_8790 MM_TOPIC_8790 Topic: Side interests (general) 9000 MM_TOPIC_9000 MM_TOPIC_9000 Any level Any level Any level Consultant Consultant Data provider Data provider End user End user Guest Guest Manufacturer Manufacturer Model provider Model provider Software owner Software owner Software owner Software owner Training provider Training provider Translator Translator true Dr false true Ms false true Mr false true Professor false true Prof false Andersen, H. C. Molecular dynamics simulations at constant pressure and/or temperature. J. Chem. Phys. 72:2384, 1980 H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, A. DiNola, and J. R. Haak. Molecular dynamics with coupling to an external bath. Journal of Chemical Physics, 81(8):3684–3690, 1984. Berendsen, H. J. C., Postma, J. P. M., DiNola, A., Haak, J. R. Molecular dynamics with coupling to an external bath. J. Chem. Phys. 81:3684–3690, 1984 Broyden-Fletcher-Goldfarb-Shanno (BFGS) method. W. H. Press et al, Numerical recipes: The art of scientific computing, 3rd edition, Cambridge University Press, 2007. When a particle tries to cross such wall, all its velocity components are reversed. M. Revenga, I. Zúñiga, P. Español and I. Pagonabarraga. Boundary Models in DPD. Int. J. Mod. Phys. C 9, 1319 (1998). 1 1 Electrostatic potential between a point charge and a point dipole. 1 1 Electrostatic potential between a point charge and a point charge quadrupole. W. H. Press et al, Numerical recipes: The art of scientific computing, 3rd edition, Cambridge University Press, 2007. 2 Electrostatic potential between point charges. 2 Electrostatic potential between point charge dipoles. 1 1 Electrostatic potential between a point charge dipole and a point charge quadrupole. M.3 Version of Velocity-Verlet integrator adapted to the DPD thermostat. Standard Ewald summation method for electrostatics of point-like charges. Ewald summation method for electrostatics modified to treat smeared charges. Minerva González-Melchor, Estela Mayoral, Marı́a Eugenia Velázquez, and José Alejandre. Electro-static interactions in dissipative particle dynamics using the Ewald sums. Journal of Chemical Physics,125(22):224107, 2006. Finnis, M. W., and Sinclair, J. E., A simple empirical N-body potential for transition metals. Philos. Mag. A, 50, 45 (1984). Robert D. Groot and Patrick B. Warren. Dissipative particle dynamics: Bridging the gap between atomistic and mesoscopic simulation. Journal of Chemical Physics, 107(11):4423–4435, 1997. Ask F. Jakobsen. Constant-pressure and constant-surface tension simulations in dissipative particle dynamics. Journal of Chemical Physics, 122(12):124901, 2005. Lees-Edwards boundary condition allows to simulate a shear flow. A. W. Lees and S. F. Edwards. The computer study of transport processes under extreme conditions. J. Phys, C 5, 1921 (1972). Leapfrog-Verlet integrator. D. Berthelot, “Sur le mélange des gaz,” Comptes Rendus Hebdomadaires des Séances de l'Académie des Sciences, vol. 126, pp. 1703–1855, 1898. Lorentz, H. A. (1881), Ueber die Anwendung des Satzes vom Virial in der kinetischen Theorie der Gase. Ann. Phys., 248: 127-136. C. P. Lowe. An alternative approach to dissipative particle dynamics. EPL (Europhysics Letters), 47(2):145–151, July 1999. Density-dependent pair-wise potential for Dissipative Particle Dynamics. I. Pagonabarraga and D. Frenkel. Dissipative particle dynamics for interacting systems. Journal of Chemical Physics, 115(11):5015–5026, 2001. A.4 M.4 A.3 M.3 N.A. Metropolis, A.W. Rosenbluth, M.N. Rosenbluth, A.H. Teller, E. Teller. Equation of state calculations by fast computing machines. J. Chem. Phys., 21, 1087 (1953). A.2 M.2 Newton's second law of motion. Newton's second law of motion, with explicit terms for the DPD thermostat (random and drag force terms). The splitting into PE and MR for this case can be debated, as the thermostat affects the material transport properties. Here we choose to put in the MR part the conservative forces only. Nose, S. A molecular dynamics method for simulations in the canonical ensemble. Mol. Phys. 52:255–268, 1984 Hoover, W. G. Canonical dynamics: equilibrium phase-space distributions. Phys. Rev. A 31:1695–1697, 1985 Particle-particle particle-mesh summation method for electrostatics. M. Parrinello and A. Rahman, J. Appl. Phys. https://doi.org/10.1063/1.328693 52, 7182 (1981). E. A. J. F. Peters. Elimination of time step effects in DPD. EPL (Europhysics Letters), 66(3):311–317, May 2004. We indicate as Phase-Space Sampling equation any equation that allows to generate configurations (i.e., microstates) according to a given ensemble (macrostate). 2 Electrostatic potential between point charge quadrupoles. When a particle tries to cross such wall, its velocity component perperdicular to the wall is reversed. M. Revenga, I. Zúñiga, P. Español and I. Pagonabarraga. Boundary Models in DPD. Int. J. Mod. Phys. C 9, 1319 (1998). P. B. Warren, P. Prinsen and M. A. J. Michels. The physics of surfactant dissolution. Phil. Trans. R. Soc Lond. A 361, 665 (2003). This soft repulsive potential can be used to decrease density oscillations near the wall. P. B. Warren, P. Prinsen and M. A. J. Michels. The physics of surfactant dissolution. Phil. Trans. R. Soc Lond. A 361, 665 (2003). Smooth Particle Mesh Ewald summation method for electrostatics. Applies to periodic systems. Ulrich Essmann, Lalith Perera, Max L. Berkowitz, Tom Darden, Hsing Lee, and Lee G. Pedersen. A smooth particle mesh Ewald method. J. Chem. Phys. 103, 8577 (1995). Steepest descent or gradient descent, not the be confused with the method to approximately compute integrals. W. H. Press et al, Numerical recipes: The art of scientific computing, 3rd edition, Cambridge University Press, 2007. Simeon D. Stoyanov and Robert D. Groot. From molecular dynamics to hydrodynamics: A novel Galilean invariant thermostat. Journal of Chemical Physics, 122(11):114112, 2005. G. M. Torrie and J. P. Valleau. Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling. J. Comput. Phys. 23, 187 (1977). Bussi, G., Donadio, D., Parrinello, M. Canonical sampling through velocity rescaling. J. Chem. Phys. 126:014101, 2007. Velocity-Verlet integrator. Fugao Wang and D. P. Landau. Efficient, Multiple-Range Random Walk Algorithm to Calculate the Density of States. Phys. Rev. Lett. 86, 2050 (2001). Advection-Diffusion equation (i.e.: drift-diffusion equation) for transport of a mass scalar quantity (e.g. concentration). Transient, second order implicit, potentially unbounded. Second-order central discretization scheme. CO.2 Transient, second order implicit, bounded. Einstein equation for molecular diffusion of spherical particles. CO.5 Transient, first order, implicit, bounded. First order upwind discretization scheme. Fourth order, least squares. Second order, Gaussian integration. Second order, least squares Navier-Stokes transport equation for momentum. 1 Stress tensor with constant viscosity. Second-order upwind discretization scheme. Defines a mirror boundary (the solution is mirrored along that boundary). Broyden–Fletcher–Goldfarb–Shanno (BFGS) algorithm Numerical Recipes 3rd Edition: The Art of Scientific Computing 2007 Cambridge University Press Recognises and exploits bravais lattice point groups Numerical Recipes 3rd Edition: The Art of Scientific Computing 2007 Cambridge University Press EL.1 Corresponding to so-called all-electron calculations Sample reciprocal space only at the Gamma point (typically user defined) kpoint path along high symmetry line Phys. Rev. Lett. 82 3296 1999 Phys. Rev. B 40 3616 1989 Recognises and exploits common molecular point groups Phys. Rev. B 16 1748 1977 No symmetry adapted solution available or it is possible to disactivate symmetry routines CMake CMake CMake C++ C++ C++ Cuda Cuda Cuda C (language) C_language C_language Fortran Fortran Fortran Fortran2003 Fortran2003 Fortran2003 Fortran90 Fortran90 Fortran90 Fortran95 Fortran95 Fortran95 licence licence licence Creative Commons Creative_Commons Creative_Commons Proprietary commercial software license Proprietary_commercial_software_license Proprietary_commercial_software_license MPL v1.1 MPL_v1.1 MPL_v1.1 GNU GPL GNU_GPL GNU_GPL Apache License Version 2.0 Apache_License_Version_2.0 Apache_License_Version_2.0 Academic Free License version 3 Academic_Free_License_version_3 Academic_Free_License_version_3 FreeBSD FreeBSD FreeBSD Open source software license Open_source_software_license Open_source_software_license License without restrictions on derivatives License_without_restrictions_on_derivatives License_without_restrictions_on_derivatives GNU Project Free License Type GNU_Project_Free_License_Type GNU_Project_Free_License_Type GNU GPL Compatible License Type GNU_GPL_Compatible_License_Type GNU_GPL_Compatible_License_Type GNU GPL v3 GNU_GPL_v3 GNU_GPL_v3 GNU GPL v2 GNU_GPL_v2 GNU_GPL_v2 CC0 1.0 CC0_1.0 CC0_1.0 CC BY 2.0 CC_BY_2.0 CC_BY_2.0 CC BY-SA 2.0 CC_BY-SA_2.0 CC_BY-SA_2.0 LPPL v1.3c LPPL_v1.3c LPPL_v1.3c LPPL v1.2 LPPL_v1.2 LPPL_v1.2 MPL v2.0 MPL_v2.0 MPL_v2.0 Artistic License Artistic_License Artistic_License Artistic License 2.0 Artistic_License_2.0 Artistic_License_2.0 free to use license free_to_use_license free_to_use_license CC BY 4.0 CC_BY_4.0 CC_BY_4.0 CC BY 2.0 UK CC_BY_2.0_UK CC_BY_2.0_UK GNU LGPL v3 GNU_LGPL_v3 GNU_LGPL_v3 GNU AGPL GNU_AGPL GNU_AGPL GNU AGPL v3 GNU_AGPL_v3 GNU_AGPL_v3 GNU LGPL v2.1 GNU_LGPL_v2.1 GNU_LGPL_v2.1 CC BY 2.1 JP CC_BY_2.1_JP CC_BY_2.1_JP CC BY 2.5 CC_BY_2.5 CC_BY_2.5 CC BY 3.0 AU CC_BY_3.0_AU CC_BY_3.0_AU CC BY 3.0 CC_BY_3.0 CC_BY_3.0 CC BY 3.0 US CC_BY_3.0_US CC_BY_3.0_US CC BY-ND 3.0 CC_BY-ND_3.0 CC_BY-ND_3.0 CC BY-ND 4.0 CC_BY-ND_4.0 CC_BY-ND_4.0 CC BY-NC 3.0 CC_BY-NC_3.0 CC_BY-NC_3.0 CC BY-NC 4.0 CC_BY-NC_4.0 CC_BY-NC_4.0 CC BY-NC-ND 3.0 CC_BY-NC-ND_3.0 CC_BY-NC-ND_3.0 CC BY-NC-ND 2.5 CC_BY-NC-ND_2.5 CC_BY-NC-ND_2.5 CC BY-NC-ND 2.5 CH CC_BY-NC-ND_2.5_CH CC_BY-NC-ND_2.5_CH CC BY-NC-ND 4.0 CC_BY-NC-ND_4.0 CC_BY-NC-ND_4.0 CC BY-NC-SA 2.5 CC_BY-NC-SA_2.5 CC_BY-NC-SA_2.5 CC BY-NC-SA 3.0 CC_BY-NC-SA_3.0 CC_BY-NC-SA_3.0 CC BY-NC-SA 3.0 US CC_BY-NC-SA_3.0_US CC_BY-NC-SA_3.0_US CC BY-NC-SA 2.5 IN CC_BY-NC-SA_2.5_IN CC_BY-NC-SA_2.5_IN CC BY-NC-SA 4.0 CC_BY-NC-SA_4.0 CC_BY-NC-SA_4.0 CC BY-SA 2.1 JP CC_BY-SA_2.1_JP CC_BY-SA_2.1_JP CC BY-SA 3.0 CC_BY-SA_3.0 CC_BY-SA_3.0 CC BY-SA 3.0 US CC_BY-SA_3.0_US CC_BY-SA_3.0_US CC BY-SA 4.0 CC_BY-SA_4.0 CC_BY-SA_4.0 Open Data Commons Open_Data_Commons Open_Data_Commons ODbL v1.0 ODbL_v1.0 ODbL_v1.0 DbCL v1.0 DbCL_v1.0 DbCL_v1.0 ODC-By v1.0 ODC-By_v1.0 ODC-By_v1.0 PDDL v1.0 PDDL_v1.0 PDDL_v1.0 Vendor-specific License Vendor-specific_License Vendor-specific_License Fee-Based Commercial License Fee-Based_Commercial_License Fee-Based_Commercial_License Non-Commercial No-Fee License Non-Commercial_No-Fee_License Non-Commercial_No-Fee_License Design Science License Design_Science_License Design_Science_License MIT License MIT_License MIT_License GNU LGPL GNU_LGPL GNU_LGPL Artistic License 1.0 Artistic_License_1.0 Artistic_License_1.0 EPL v1 EPL_v1 EPL_v1 Modified BSD Modified_BSD Modified_BSD LPPL LPPL LPPL OPL v1.0 OPL_v1.0 OPL_v1.0 MPL MPL MPL MPI MPI MPI OpenCL OpenCL OpenCL OpenMP OpenMP OpenMP OpenMPI OpenMPI OpenMPI Python Python Python Python 2.7 Python_2.7 Python_2.7 Python 3 Python_3 Python_3 3.33564E-40 0.0 Debye Angstrom, i.e., a quadrupole-moment unit, corresponding to 3.33564e-40 C m^2, also referred to as Buckingham DA 1.38065E-23 0.0 Kelvin x Boltzmann constant, i.e., an energy unit, corresponding to 1.38065e-23 J K k_B 1.660539E-27 0.0 Unit of mass corresponding to 1 g/mol, also referred to as Dalton u the mass density of each of the species in the system. If the density is not uniform, this variable represents its spatial average. the number density of each of the species in the system. If the density is not uniform, this variable represents its spatial average. It is typically 3, but can be 2 or 1 in some models. The spatial dimension of the considered system, i.e. the number of coordinates needed to univocally specify the position of a point in it. target pressure, i.e., the pressure that is imposed on the system via some constraint target temperature, i.e., the temperature that is imposed on the system via some constraint the total (not decomposed into species) mass density of the system. If the density is not uniform, this variable represents its spatial average. the total (not decomposed into species) number density of the system. If the density is not uniform, this variable represents its spatial average. calendar_event, i.e., a meeting or activity which is scheduled or can be scheduled, equivalent to Vevent (labelled Event) from ICALTZD interpreter, i.e., an interpreter as defined by the EMMO material, i.e., a material as characterized by the EMMO model, i.e., a model as characterized by the EMMO physical process, i.e., a process in the sense of the EMMO property, i.e., a property as characterized by the EMMO Array AtomisticModel AtomisticModel, i.e., an atomistic PhysicsBasedModel following RoMM, MODA, and OSMO Collection, i.e., an unconnected 4D object; a Collection has Items (connected components) as members Collection Composition, i.e., a Symbolic object composed of other Symbolic objects that are arranged in a specific spatial configuration Composition Constant, i.e., a Variable that stands for a well-known constant; n.b., following the EMMO definition, the value must be 'well-known' - the included example is pi = 3.1415 ... other Variables with fixed values that are not 'well-known' must be classified as Parameters Constant ContinuumModel, i.e., a continuum PhysicsBasedModel following RoMM, MODA, and OSMO ContinuumModel Conventional Conventional, i.e., a Sign that represents an Object by convention DataBasedModel, i.e., an empirical data-driven MathematicalModel that is not based on a physical equation DataBasedModel EMMO EMMO entity, i.e., a 4D spatiotemporal thing EMMORelation EMMO top relation ElectronicModel, i.e., an electronic PhysicsBasedModel following RoMM, MODA, and OSMO ElectronicModel Engineered, i.e., a Physical object that has been manufactured for a particular purpose Engineered Equation, i.e., a formula of the type 'f(...) = g(...)' where f and g are functions of Variables Equation Experiment, i.e., an Observation that is conducted with the intention of replicating a PhysicalPhenomenon in a controlled environment Experiment Geometrical Geometrical, i.e., a graphical entity that expresses a (non-4D) geometrical object; n.b., these are not Signs according to the EMMO, since non-4D geometrical objects cannot be EMMO individuals Graphical, i.e., a writing, drawing, painting, or similar Graphical Icon, i.e., a Sign that represents an Object by similarity Icon Index Index, i.e., a Sign that represents an Object by indication, due to causal contiguity (like smoke signifies fire, or like my facial expression represents my emotional status) Inequality Equation, i.e., a formula of the type 'f(...) O g(...)' where f and g are Expressions, namely, functions of Variables, and O is one of the appropriate operators (i.e., /=, <, <=, >, and >=) Interpretant Interpretant, i.e., the Interpreter's internal representation of the Object in a Semiosis process (n.b., this definition from the EMMO is not necessarily 1:1 identical with Peirce's definition of the interpretant) Interpreter, i.e., a Semiotic Participant that actively creates the connection between the Sign, the Object, and the Interpretant in a Semiosis Process Interpreter Item Item, i.e., a connected component - between any two parts there is a path of connections Language Language, i.e., a formal language, defined by syntactic rules Material Material, i.e., a Physical object that is part of 'a more comprehensive real-world object' MaterialRelation MaterialRelation, i.e., a materials relation (MR) as defined by RoMM, MODA, and OSMO Mathematical, i.e., a WellFormedSymbolic term (word) that respects the rules of mathematical syntax Mathematical MathematicalModel class defined by intersection of Model and Mathematical Matrix Measurement, i.e., an Observation by which a Property of an Object is determined by comparison to a standard reference Measurement MeasurementUnit, i.e., a Mathematical ReferenceUnit that stands for the standard reference magnitude of a specific class of measurement processes, defined and adopted by convention or by law MeasurementUnit MesoscopicModel, i.e., a mesoscopic PhysicsBasedModel following RoMM, MODA, and OSMO MesoscopicModel Model Model, i.e., an Icon that provides a simplified representation of a Physical Object that is suitable for predicting its behaviour, e.g., by simulation n.b., a Number is defined to be a Symbol (rather than just a Symbolic) Number Numerical, i.e., either a scalar number or a composite numerical data structure Numerical Object, i.e., a Semiotic Participant to which the Interpreter refers, using a Sign Object ObjectiveProperty, i.e., a Property that is determined by a well-defined Observation procedure through a specific perception channel ObjectiveProperty Observation Observation, i.e., a Semiosis Process by which an Observer determines a Property of an Object Observer Observer, i.e., an Interpreter that observes an Object through a specific perception mechanism to determine a Property by Observation Parameter, i.e., a Variable with a value that is assumed to be known independently from any Equation that is being solved (e.g., viscosity in the Navier-Stokes equation) Parameter Participant Participant, i.e., a Physical entity that participates (with a specific role) in a Process Perceptual Perceptual, i.e., a Physical entity that is 'recognizable by an Interpreter' Physical, i.e., an Item that is not Void Physical PhysicalPhenomenon PhysicalPhenomenon, i.e., a Process that 'for the ontologist' carries a meaning related to physics PhysicalQuantity PhysicsBasedModel, i.e., a mathematical model that is based on a physical equation (PE) and one or multiple materials relations (MR) as governing equations, following RoMM, MODA, and OSMO PhysicsBasedModel PhysicsEquation PhysicsEquation, i.e., a physical equation, e.g., belonging to any of the 25 physical equation types specified by OSMO on the basis of RoMM Process Process, i.e., a Physical entity with a temporal evolution that 'has a meaning for the ontologist' Property, i.e., a Conventional (Sign) that participates in an Observation Process Property QuantitativeProperty, i.e., an ObjectiveProperty that can be quantified with respect to a standardized reference physical instance or method QuantitativeProperty Quantity ReferenceUnit Semiosis, i.e., a Process that constitutes meaning by participation of an Interpreter, a Sign, and an Object Semiosis Semiotic Semiotic, i.e., a Participant that fulfills one of the constitutive roles in a Semiosis, i.e., that of the Interpreter, Sign, or Object Sign Sign, i.e., a Semiotic Participant that represents (signifies) an Object within a Semiosis Process String, i.e., a (linear) sequence of Symbols String SubjectiveProperty SubjectiveProperty, i.e., a Property that is not an ObjectiveProperty - it is not determined by a well-defined Observation procedure Symbol Symbol, i.e., the element of an alphabet (or a 'symbol of a formal language'); being elementary, it does not contain any Symbol as a proper part Symbolic Symbolic, i.e., a graphical combination or arrangement ultimately based on 'tokens' (presumably, 'token' here means Symbol) Theory, i.e., a Conventional that can represent a Physical, and more specifically (rdfs:comment from EMMO), 'whose sub-symbols suggest in the mind of the interpreter an interpretant structure that can represent a physical' Theory Unknown, i.e., a Variable for which a value is not given or assumed to be known; e.g., any Variable for which an Equation is being solved is an Unknown in the context of this Equation Unknown Variable Variable, i.e., a Mathematical Symbolic that, by convention, stands for a numerically defined mathematical object (n.b., a Number is a Symbol, whereas a Variable is only a Symbolic) Vector Void Void, i.e., an Item that does not have any Physical parts (all of its parts are Void) WellFormedSymbolic WellFormedSymbolic, i.e., a Symbolic that respects the syntactic rules of a formal language connected 4D spatiotemporal relation of immediate connectivity or contact disconnected the meaning of this is not clarified by the EMMO - it could be the complement of 'connected' or the complement of its transitive closure (i.e., of path connectivity) encloses a generalized improper parthood relation; the EMMO is not quite clear how exactly 'encloses' differs from 'hasPart', and why 'encloses' is not a subproperty of 'hasOverlapWith' hasContactWith signification of an Object by a Conventional Sign (i.e., according to convention) hasConvention hasIcon signification of an Object by an Icon (i.e., a Sign that resembles the Object) signification of an Object by an Index (i.e., a Sign that indicates the Object due to causal contiguity) hasIndex hasInterpretant connects an Object to the internal representation (Interpretant) given to it by an Interpreter hasMember hasMember relates an unconnected object (Collection) to its connected components (Items) hasModel connects an Object to a Model that represents it hasOverlapWith hasPart 4D spatiotemporal parthood relation (reflexive version, i.e., improper parthood) hasParticipant participation, i.e., (improper) parthood that relates to participation with a specific role in a Process 4D spatiotemporal parthood relation (antireflexive version, i.e., proper parthood) hasProperPart participation, i.e., (proper) parthood that relates to participation with a specific role in a Process hasProperParticipant hasProperty hasQuantityValue hasReferenceUnit hasSign signification, connecting a referenced entity to a sign that represents it by semiosis proper parthood where the spatial extensions differ, while the temporal extensions are the same hasSpatialPart hasSpatioTemporalPart proper parthood where both the spatial _and_ temporal extensions differ hasTemporalPart proper parthood where the temporal extensions differ, while the spatial extensions are the same hasVariable relates a Mathematical object to a Variable that represents it mereotopological Top mereotopological relation this class contains EMMO entities as well as non-spacetime entities that are not covered by the EMMO If an individual is a conceptualization, i.e., 'represents a concept as such,' where :x would be the concept, state :X a viprs:conceptualization. :x rdfs:subClassOf [owl:restriction; owl:onProperty viprs:is_conceptualized_by; owl:hasValue :X]. For all individuals :Y of :x, then :X viprs:conceptualizes :Y. Beside, :X conceptualizes all the narrower conceptualizations. binary file format, i.e., any file format not encoded in ASCII, Unicode, or comparable file format, i.e., a syntactical standard for files format for representing images/graphics PNG graphics format CSV format, i.e., comma-separated values (table-like) textual file format, i.e., any file format encoded in ASCII, Unicode, or comparable logical array, i.e., a unique structure with indexed elements (n.b., for indexing, use has_variable_index, starting from 0) logical variable, i.e., a term that can be exchanged by interaction with logical resources materials relation (MR) as defined by RoMM, cf. MODA subsection 2.4 RoMM model vocabulary category 2.1, OSMO PE type A.1 RoMM model vocabulary category 2.3, OSMO PE type A.3 RoMM model vocabulary category 2.2, OSMO PE type A.2 RoMM model vocabulary category 2.4, OSMO PE type A.4 RoMM model vocabulary category 2.5, OSMO PE type A.5 RoMM model vocabulary categories 2.6 and 2.7, OSMO PE type A.6 RoMM model vocabulary category 4.6, OSMO PE type CO.7 RoMM model vocabulary category 4.2, OSMO PE type CO.2 RoMM model vocabulary category 4.3, OSMO PE type CO.3 RoMM model vocabulary category 4.4.2, OSMO PE type CO.4 RoMM model vocabulary category 4.7, OSMO PE type CO.8 RoMM model vocabulary category 4.5, OSMO PE type CO.6 RoMM model vocabulary category 4.1, OSMO PE type CO.1 RoMM model vocabulary category 4.4.1, OSMO PE type CO.5 RoMM model vocabulary category 1.4, OSMO PE type EL.4 RoMM model vocabulary category 1.2, OSMO PE type EL.2 RoMM model vocabulary category 1.1, OSMO PE type EL.1 RoMM model vocabulary category 1.5, OSMO PE type EL.5 RoMM model vocabulary category 1.3, OSMO PE type EL.3 RoMM model vocabulary category 3.1, OSMO PE type M.1 RoMM model vocabulary category 3.4, OSMO PE type M.5 RoMM model vocabulary category 3.2, OSMO PE type M.3 OSMO PE type M.2 RoMM model vocabulary category 3.3, OSMO PE type M.4 RoMM model vocabulary categories 3.5, OSMO PE type M.6 abstract as defined by the IAO citation as defined by IAO; n.b., OTRAS adds some properties to this beyond what is specified by the IAO a course as defined by CCSO a learning outcome (i.e., competency), same as LearningOutcome from CCSO, further characterized by OTRAS computational aspects of physical equations A.1/M.1 (code 322X) computational aspects of physical equations A.2/M.2 (code 323X) computational aspects of physical equations A.3/M.3 (code 324X) computational aspects of physical equations A.4/M.4 (code 325X) computational aspects of physical equations A.5/M.5 (code 326X) computational aspects of physical equations A.6/M.6 (code 327X) computational aspects of physical equation CO.1 (code 332X) computational aspects of physical equation CO.2 (code 333X) computational aspects of physical equation CO.3 (code 334X) computational aspects of physical equation CO.4 (code 335X) computational aspects of physical equation CO.5 (code 336X) computational aspects of physical equation CO.6 (code 337X) computational aspects of physical equation CO.7 (code 338X) computational aspects of physical equation CO.8 (code 339X) computational aspects of physical equation EL.1 (code 312X) computational aspects of physical equation EL.2 (code 313X) computational aspects of physical equation EL.3 (code 314X) computational aspects of physical equation EL.4 (code 315X) computational aspects of physical equation EL.5 (code 316X) theoretical aspects of physical equations A.1/M.1 (code 722X) theoretical aspects of physical equations A.2/M.2 (code 723X) theoretical aspects of physical equations A.3/M.3 (code 724X) theoretical aspects of physical equations A.4/M.4 (code 725X) theoretical aspects of physical equations A.5/M.5 (code 726X) theoretical aspects of physical equations A.6/M.6 (code 727X) theoretical aspects of physical equation CO.1 (code 732X) theoretical aspects of physical equation CO.2 (code 733X) theoretical aspects of physical equation CO.3 (code 734X) theoretical aspects of physical equation CO.4 (code 735X) theoretical aspects of physical equation CO.5 (code 736X) theoretical aspects of physical equation CO.6 (code 737X) theoretical aspects of physical equation CO.7 (code 738X) theoretical aspects of physical equation CO.8 (code 739X) theoretical aspects of physical equation EL.1 (code 712X) theoretical aspects of physical equation EL.2 (code 713X) theoretical aspects of physical equation EL.3 (code 714X) theoretical aspects of physical equation EL.4 (code 715X) theoretical aspects of physical equation EL.5 (code 716X) publication as defined by the IAO scientific publication, i.e., a publication about an investigation, as defined by the IAO a syllabus as defined by CCSO a topic as defined by CCSO a training event is a (potential) virtual marketplace calendar event at which training activities occur, same as Event from CCSO country code defined following ISO 3166 as implemented by the LCR ontology A unit that can be expressed as a scalar multiple of an algebraic combination of SI units. This class, defined by identity with ReferenceUnit from the EMMO, cf. EVI, can be used to specify units (individuals of the unit class) that are absent from qudt-unit 1 1 1 1 true 1 true 1 true 1 true 1 true 1 true false false true true true true false false