Atomistic Simulation Methods Ontology (ASMO)
type: Ontology
Contributor: https://orcid.org/0000-0002-6776-1213
creator: https://orcid.org/0000-0001-7564-7990
description: ASMO is an ontology that aims to define the concepts needed to describe commonly used atomic scale simulation methods, i.e. density functional theory, molecular dynamics, Monte Carlo methods, etc. ASMO uses the Provenance Ontology (PROV-O) to describe the simulation process.
version info: 0.0.1

definition
type: AnnotationProperty
IAO_0000111: definition
IAO_0000114: IAO_0000122
definition: The official definition, explaining the meaning of a class or property. Shall be Aristotelian, formalized and normalized. Can be augmented with colloquial definitions.
IAO_0000116: 2012-04-05: Barry Smith The official OBI definition, explaining the meaning of a class or property: 'Shall be Aristotelian, formalized and normalized. Can be augmented with colloquial definitions' is terrible. Can you fix to something like: A statement of necessary and sufficient conditions explaining the meaning of an expression referring to a class or property. Alan Ruttenberg Your proposed definition is a reasonable candidate, except that it is very common that necessary and sufficient conditions are not given. Mostly they are necessary, occasionally they are necessary and sufficient or just sufficient. Often they use terms that are not themselves defined and so they effectively can't be evaluated by those criteria. On the specifics of the proposed definition: We don't have definitions of 'meaning' or 'expression' or 'property'. For 'reference' in the intended sense I think we use the term 'denotation'. For 'expression', I think we you mean symbol, or identifier. For 'meaning' it differs for class and property. For class we want documentation that let's the intended reader determine whether an entity is instance of the class, or not. For property we want documentation that let's the intended reader determine, given a pair of potential relata, whether the assertion that the relation holds is true. The 'intended reader' part suggests that we also specify who, we expect, would be able to understand the definition, and also generalizes over human and computer reader to include textual and logical definition. Personally, I am more comfortable weakening definition to documentation, with instructions as to what is desirable. We also have the outstanding issue of how to aim different definitions to different audiences. A clinical audience reading chebi wants a different sort of definition documentation/definition from a chemistry trained audience, and similarly there is a need for a definition that is adequate for an ontologist to work with.
IAO_0000117: PERSON:Daniel Schober
definition source: GROUP:OBI:<http://purl.obolibrary.org/obo/obi>

definition source
type: AnnotationProperty
IAO_0000111: definition source
IAO_0000114: IAO_0000122
definition: Formal citation, e.g. identifier in external database to indicate / attribute source(s) for the definition. Free text indicate / attribute source(s) for the definition. EXAMPLE: Author Name, URI, MeSH Term C04, PUBMED ID, Wiki uri on 31.01.2007
IAO_0000117: PERSON:Daniel Schober
definition source: Discussion on obo-discuss mailing-list, see http://bit.ly/hgm99w
definition source: GROUP:OBI:<http://purl.obolibrary.org/obo/obi>

mathematical formula
type: AnnotationProperty
IAO_0000112: A normal distribution probability density function has a formula of: f(x) = 1/(√(2 π) σ) e^-((x - μ)^2/(2 σ^2))
definition: An annotation property that represents a mathematical formula.
IAO_0000117: Asiyah Yu Lin, Jie Zheng, Yongqun He

Contributor
type: AnnotationProperty
comment: Examples of a Contributor include a person, an organization, or a service. Typically, the name of a Contributor should be used to indicate the entity.
definition: An entity responsible for making contributions to the resource.
sub property of: contributor

Creator
type: AnnotationProperty
comment: Examples of a Creator include a person, an organization, or a service. Typically, the name of a Creator should be used to indicate the entity.
definition: An entity primarily responsible for making the resource.
sub property of: creator
sub property of: Contributor
range: Agent

Description
type: AnnotationProperty
comment: Description may include but is not limited to: an abstract, a table of contents, a graphical representation, or a free-text account of the resource.
definition: An account of the resource.
sub property of: description

Title
type: AnnotationProperty
definition: A name given to the resource.
note: In current practice, this term is used primarily with literal values; however, there are important uses with non-literal values as well. As of December 2007, the DCMI Usage Board is leaving this range unspecified pending an investigation of options.
sub property of: title

alternative label
type: AnnotationProperty
comment: The range of skos:altLabel is the class of RDF plain literals.
comment: skos:prefLabel, skos:altLabel and skos:hiddenLabel are pairwise disjoint properties.
definition: An alternative lexical label for a resource.
example: Acronyms, abbreviations, spelling variants, and irregular plural/singular forms may be included among the alternative labels for a concept. Mis-spelled terms are normally included as hidden labels (see skos:hiddenLabel).
sub property of: label

definition
type: AnnotationProperty
definition: A statement or formal explanation of the meaning of a concept.
sub property of: note

example
type: AnnotationProperty
definition: An example of the use of a concept.
sub property of: note

note
type: AnnotationProperty
definition: A general note, for any purpose.

preferred label
type: AnnotationProperty
comment: A resource has no more than one value of skos:prefLabel per language tag, and no more than one value of skos:prefLabel without language tag.
comment: The range of skos:prefLabel is the class of RDF plain literals.
comment: skos:prefLabel, skos:altLabel and skos:hiddenLabel are pairwise disjoint properties.
definition: The preferred lexical label for a resource, in a given language.
sub property of: label

has computational method
type: ObjectProperty
domain: Activity
range: Computational Method
definition: The relation between an activity and the type of computation method employed.

has input parameter
type: ObjectProperty
domain: Energy Calculation
range: Input Parameter
definition: The relation between an Energy Calculation activity and the input parameters used.

has interatomic potential
type: ObjectProperty
domain: Activity
range: Interatomic Potential
definition: The relation between an activity and the interatomic potential used.

has relaxation DOF
type: ObjectProperty
domain: Energy Calculation
range: Relaxation Degrees of Freedom
definition: The relation between an Energy Calculation activity and the relaxation degrees of freedom set as constraints in the calculation.

has statistical ensemble
type: ObjectProperty
domain: Activity
range: Statistical Ensemble
definition: The relation between an activity and the statistical ensemble set in the simulation.

has unit
type: ObjectProperty
domain: Input Parameter
range: Unit
definition: The relation between the input parameter set and the unit of the quantity. (e.g. eV for energy cutoff)

was calculated by
type: ObjectProperty
domain: Calculated Property
range: Activity
definition: The relation between a calculated property and the activity through which it was obtained.

actedOnBehalfOf
type: ObjectProperty
sub property of: wasInfluencedBy
domain: Agent
range: Agent
comment: An object property to express the accountability of an agent towards another agent. The subordinate agent acted on behalf of the responsible agent in an actual activity.
category: starting-point
component: agents-responsibility
inverse: hadDelegate
qualified form: Delegation
qualified form: qualifiedDelegation

generated
type: ObjectProperty
sub property of: influenced
inverse of: wasGeneratedBy
domain: Activity
range: Entity
category: expanded
component: entities-activities
editorial note: prov:generated is one of few inverse property defined, to allow Activity-oriented assertions in addition to Entity-oriented assertions.
inverse: wasGeneratedBy
shares definition with: Generation

influenced
type: ObjectProperty
inverse of: wasInfluencedBy
category: expanded
component: agents-responsibility
inverse: wasInfluencedBy
shares definition with: Influence

used
type: ObjectProperty
sub property of: wasInfluencedBy
domain: Activity
range: Entity
comment: A prov:Entity that was used by this prov:Activity. For example, :baking prov:used :spoon, :egg, :oven .
category: starting-point
component: entities-activities
inverse: wasUsedBy
qualified form: Usage
qualified form: qualifiedUsage

wasAssociatedWith
type: ObjectProperty
sub property of: wasInfluencedBy
domain: Activity
range: Agent
comment: An prov:Agent that had some (unspecified) responsibility for the occurrence of this prov:Activity.
category: starting-point
component: agents-responsibility
inverse: wasAssociateFor
qualified form: Association
qualified form: qualifiedAssociation

wasAttributedTo
type: ObjectProperty
sub property of: wasInfluencedBy
domain: Entity
range: Agent
comment: Attribution is the ascribing of an entity to an agent.
category: starting-point
component: agents-responsibility
definition: Attribution is the ascribing of an entity to an agent.
inverse: contributed
qualified form: Attribution
qualified form: qualifiedAttribution

Axiom
annotated source: wasAttributedTo
annotated property: subPropertyOf
annotated target: wasInfluencedBy
comment: Attribution is a particular case of trace (see http://www.w3.org/TR/prov-dm/#concept-trace), in the sense that it links an entity to the agent that ascribed it.
definition: IF wasAttributedTo(e2,ag1,aAttr) holds, THEN wasInfluencedBy(e2,ag1) also holds.

wasDerivedFrom
type: ObjectProperty
sub property of: wasInfluencedBy
domain: Entity
range: Entity
comment: The more specific subproperties of prov:wasDerivedFrom (i.e., prov:wasQuotedFrom, prov:wasRevisionOf, prov:hadPrimarySource) should be used when applicable.
category: starting-point
component: derivations
definition: A derivation is a transformation of an entity into another, an update of an entity resulting in a new one, or the construction of a new entity based on a pre-existing entity.
inverse: hadDerivation
qualified form: Derivation
qualified form: qualifiedDerivation

Axiom
annotated source: wasDerivedFrom
annotated property: subPropertyOf
annotated target: wasInfluencedBy
comment: Derivation is a particular case of trace (see http://www.w3.org/TR/prov-dm/#term-trace), since it links an entity to another entity that contributed to its existence.

wasGeneratedBy
type: ObjectProperty
sub property of: wasInfluencedBy
domain: Entity
range: Activity
category: starting-point
component: entities-activities
inverse: generated
qualified form: Generation
qualified form: qualifiedGeneration

wasInfluencedBy
type: ObjectProperty
domain: Class
  union of: Activity
  union of: Agent
  union of: Entity
range: Class
  union of: Activity
  union of: Agent
  union of: Entity
comment: Because prov:wasInfluencedBy is a broad relation, its more specific subproperties (e.g. prov:wasInformedBy, prov:actedOnBehalfOf, prov:wasEndedBy, etc.) should be used when applicable.
comment: This property has multiple RDFS domains to suit multiple OWL Profiles. See PROV-O OWL Profile.
category: qualified
component: agents-responsibility
editorial note: The sub-properties of prov:wasInfluencedBy can be elaborated in more detail using the Qualification Pattern. For example, the binary relation :baking prov:used :spoon can be qualified by asserting :baking prov:qualifiedUsage [ a prov:Usage; prov:entity :spoon; prov:atLocation :kitchen ] . Subproperties of prov:wasInfluencedBy may also be asserted directly without being qualified. prov:wasInfluencedBy should not be used without also using one of its subproperties.
inverse: influenced
qualified form: Influence
qualified form: qualifiedInfluence
shares definition with: Influence

Axiom
annotated source: wasInfluencedBy
annotated property: range
annotated target: Class
  union of: Activity
  union of: Agent
  union of: Entity
definition: influencer: an identifier (o1) for an ancestor entity, activity, or agent that the former depends on;
dm: http://www.w3.org/TR/2013/REC-prov-dm-20130430/#term-influence

Axiom
annotated source: wasInfluencedBy
annotated property: domain
annotated target: Class
  union of: Activity
  union of: Agent
  union of: Entity
definition: influencee: an identifier (o2) for an entity, activity, or agent;
dm: http://www.w3.org/TR/2013/REC-prov-dm-20130430/#term-influence

wasInformedBy
type: ObjectProperty
sub property of: wasInfluencedBy
domain: Activity
range: Activity
comment: An activity a2 is dependent on or informed by another activity a1, by way of some unspecified entity that is generated by a1 and used by a2.
category: starting-point
component: entities-activities
inverse: informed
qualified form: Communication
qualified form: qualifiedCommunication

has XC functional
type: ObjectProperty
domain: Density Functional Theory
domain: Density Functional Theory Method
range: Exchange Correlation Energy Functional
comment: hasXCFunctional represents the relationship between a density functional theory method and the exchange-correlation energy functionals it takes.

has value
type: DatatypeProperty
definition: A data property linking an input parameter with the value set.

has reference
type: DatatypeProperty
domain: Thing
range: Literal
definition: A data property linking an entity with a reference (e.g. bibliographic) to another resource.

endedAtTime
type: DatatypeProperty
domain: Activity
range: dateTime
comment: The time at which an activity ended. See also prov:startedAtTime.
category: starting-point
component: entities-activities
editorial note: It is the intent that the property chain holds: (prov:qualifiedEnd o prov:atTime) rdfs:subPropertyOf prov:endedAtTime.
qualified form: End
qualified form: atTime

startedAtTime
type: DatatypeProperty
domain: Activity
range: dateTime
comment: The time at which an activity started. See also prov:endedAtTime.
category: starting-point
component: entities-activities
editorial note: It is the intent that the property chain holds: (prov:qualifiedStart o prov:atTime) rdfs:subPropertyOf prov:startedAtTime.
qualified form: Start
qualified form: atTime

Ab Initio Molecular Dynamics
type: Class
subclass of: Computational Method
definition: Ab Initio Molecular Dynamics is a computational method where finite-temperature dynamical trajectories are generated by using forces obtained directly from electronic structure calculations performed ‘‘on the fly’’ as the simulation proceeds.
alternative label: AIMD
alternative label: Ab initio MD

Computational Method
type: Class
definition: Computational method is a method used to numerically solve mathematical models and study the behaviour of physical systems.

Density Functional Theory
type: Class
equivalent class: Density Functional Theory Method
subclass of: Computational Method
definition: Density functional theory is a computational method used to study the electronic structure and ground state of atoms, molecules, and, solids. This technique determines the properties of a many-electron system thorugh functionals of the spatially dependent electron density.
alternative label: DFT

Embedded Atom Model
type: Class
subclass of: Interatomic Potential
definition: Embedded Atom Model is an many-body interatomic potential which contains two contributions to the potential energy: the embedding term, which describes the energy required to embed an atom into an electron cloud, and the pair-wise interaction.
definition source: https://doi.org/10.1103/PhysRevLett.50.1285
mathematical formula: E(r) = \sum_i F_i (\rho_i(r_i)) + 1/2 \sum_{i,j} \varphi(r_{i,j})
alternative label: EAM

Energy Calculation
type: Class
subclass of: Activity
definition: Energy calculation is an activity where the energy of the system is computed within the given optimization constraints.
comment: This activity does not specify the way the energy is calculated, it can be used to refer to a rigid calculation or also to energy minimization or optimization. See RelaxationDOF class for specifics about the constraints.

Energy Difference Calculation
type: Class
subclass of: Activity

Input Parameter
type: Class
definition: Input Parameter are the parameters provided as input to the software tool performing the numerical calculations.

Interatomic Potential
type: Class
definition: Interatomic potentials, in the context of computer simulations, are mathematical functions to calculate the potential energy of a system of atoms with given positions in space.
definition source: https://en.wikipedia.org/wiki/Interatomic_potential

Kinetic Monte Carlo Method
type: Class
subclass of: Monte Carlo Method
definition: Kinetic Monte Carlo Method is a variation of the Monte Carlo method, intended to simulate the time evolution of a process with known transition rates among states.
alternative label: kMC

Lennard-Jones Potential
type: Class
subclass of: Interatomic Potential
definition: Lennard-Jones Potential is a general two-body interatomic potential, which separates the interaction between atoms into a repulsive part, r^(–n), and attractive part, r^(–m), with (n > m).
definition source: https://doi.org/10.1021/acs.jctc.4c00135
mathematical formula: E(r) = 4\epsilon[(\sigma/r)^{12}-(\sigma/r)^{6}]
alternative label: 12-6 potential
alternative label: LJ potential

Machine Learning Potential
type: Class
subclass of: Interatomic Potential
definition: Machine Learning Potential is an interatomic potential which maps the 3N-dimensional configurational space of the system onto its potential energy surface, represented by a discrete set of DFT energies included in the training dataset.
definition source: https://doi.org/10.1016/j.actamat.2021.116980
comment: Some of the most commonly used MLIP are: Atomic Cluster Expansion (ACE), Moment Tensor Potential (MTP) and Neural Network Potential (NNP)
alternative label: MLIP
alternative label: MLP

Modified Embedded Atom Model
type: Class
subclass of: Interatomic Potential
definition: Modified Embedded Atom Model is an interatomic potential which extends EAM to include angular forces.
definition source: https://doi.org/10.1103/PhysRevB.46.2727
alternative label: MEAM

Molecular Dynamics
type: Class
subclass of: Computational Method
definition: Molecular dynamics is a computational method for simulation of complex systems, modelled at the atomic level. The equations of motion are solved numerically to follow the time evolution of the system, allowing the derivation of kinetic and thermodynamic properties of interest by means of ‘computer experiments’.
definition source: https://doi.org/10.1038/npg.els.0003048
alternative label: MD

Force Field
type: Class
subclass of: Interatomic Potential
definition: Molecular force field is a type of interatomic potential that contains the functional forms used to describe the intra- and inter-molecular potential energy of a collection of atoms, and the corresponding parameters that will determine the energy of a given configuration.
definition source: ISBN-13: 9780192524706
label: Molecular Force Field

Molecular Statics
type: Class
subclass of: Computational Method
definition: Molecular statics is a computational method that uses a constrained optimization technique to minimize the energy of the system at the atomic level. It is usually employed within a Molecular Dynamics framework.
alternative label: MS

Monte Carlo Method
type: Class
subclass of: Computational Method
definition: Monte Carlo Method is a computational method that models the probability of different outcomes. The system is evolved to a new state which is chosen from a randomly generated ensemble of possible future states. Then, using some criteria, this new state is accepted or rejected with a certain probability.
alternative label: MC
alternative label: Monte Carlo Simulation

Relaxation Degrees of Freedom
type: Class
definition: Relaxation Degrees of Freedom are the degrees of freedom allowed for the relaxation of the simulation cell in an atomistic simulation.
comment: The instances of this class indicate the type of relaxation allowed, i.e. relaxation of the atomic positions, cell volume and cell shape.
alternative label: RelaxationDOF

Statistical Ensemble
type: Class
definition: Statistical Ensemble is a collection of points in phase space. The points are distributed according to a probability density, which is determined by the chosen fixed macroscopic parameters (NPT, NVT, etc.). Each point represents a typical system at any particular instant of time.
definition source: ISBN-13: 9780192524706

Stillinger-Weber Potential
type: Class
subclass of: Interatomic Potential
definition: Stillinger-Weber Potential is an interatomic potential comprising both two- and three-atom contributions to describe interactions in solid and liquid forms of Si (and other diamond structures).
definition source: https://doi.org/10.1103/PhysRevB.31.5262

Calculated Property
type: Class
definition: A calculated property is a property of a material resulting from a calculation or simulation.

Unit
type: Class
description: A unit of measure, or unit, is a particular quantity value that has been chosen as a scale for measuring other quantities the same kind (more generally of equivalent dimension). For example, the meter is a quantity of length that has been rigorously defined and standardized by the BIPM (International Board of Weights and Measures). Any measurement of the length can be expressed as a number multiplied by the unit meter. More formally, the value of a physical quantity Q with respect to a unit (U) is expressed as the scalar multiple of a real number (n) and U, as \(Q = nU\).

Activity
type: Class
disjoint with: Entity
category: starting-point
component: entities-activities
constraints: http://www.w3.org/TR/2013/REC-prov-constraints-20130430/#prov-dm-constraints-fig
definition: An activity is something that occurs over a period of time and acts upon or with entities; it may include consuming, processing, transforming, modifying, relocating, using, or generating entities.
dm: http://www.w3.org/TR/2013/REC-prov-dm-20130430/#term-Activity
n: http://www.w3.org/TR/2013/REC-prov-n-20130430/#expression-Activity

Agent
type: Class
category: starting-point
component: agents-responsibility
definition: An agent is something that bears some form of responsibility for an activity taking place, for the existence of an entity, or for another agent's activity.
dm: http://www.w3.org/TR/2013/REC-prov-dm-20130430/#term-agent
n: http://www.w3.org/TR/2013/REC-prov-n-20130430/#expression-Agent

Entity
type: Class
category: starting-point
component: entities-activities
constraints: http://www.w3.org/TR/2013/REC-prov-constraints-20130430/#prov-dm-constraints-fig
definition: An entity is a physical, digital, conceptual, or other kind of thing with some fixed aspects; entities may be real or imaginary.
dm: http://www.w3.org/TR/2013/REC-prov-dm-20130430/#term-entity
n: http://www.w3.org/TR/2013/REC-prov-n-20130430/#expression-Entity

Organization
type: Class
subclass of: Agent
category: expanded
component: agents-responsibility
definition: An organization is a social or legal institution such as a company, society, etc.
dm: http://www.w3.org/TR/2013/REC-prov-dm-20130430/#term-agent
n: http://www.w3.org/TR/2013/REC-prov-n-20130430/#expression-types

Person
type: Class
subclass of: Agent
category: expanded
component: agents-responsibility
definition: Person agents are people.
dm: http://www.w3.org/TR/2013/REC-prov-dm-20130430/#term-agent
n: http://www.w3.org/TR/2013/REC-prov-n-20130430/#expression-types

SoftwareAgent
type: Class
subclass of: Agent
category: expanded
component: agents-responsibility
definition: A software agent is running software.
dm: http://www.w3.org/TR/2013/REC-prov-dm-20130430/#term-agent
n: http://www.w3.org/TR/2013/REC-prov-n-20130430/#expression-types

Density Functional Theory Method
type: Class
subclass of: Class
  intersection of: Restriction
    on property: has XC functional
    some values from: Exchange Correlation Energy Functional
  intersection of: Restriction
    on property: has XC functional
    all values from: Exchange Correlation Energy Functional
comment: A DFT method is a computational quantum mechanical modelling method used to investigate the electronic structure based on optimization of the energy over electronic densities.

Exchange Correlation Energy Functional
type: Class
comment: An ExchangeCorrelationEnergyFunctional is a functional to compute the exchange correlation energy.

Generalized Gradient Approximation
type: Class
subclass of: Exchange Correlation Energy Functional
comment: A GeneralizedGradientApproximation is a classification of exchange correlation energy functionals that only use the local value of the electronic density and its gradient.

Hybrid Functional
type: Class
subclass of: Exchange Correlation Energy Functional
comment: A hybrid functional is a classification of exchange correlation energy functionals that combine exact exchange from HartreeFock theory with another exchange correlation energy approximation.

Hybrid Generalized Gradient Approximation
type: Class
subclass of: Hybrid Functional
comment: A hybrid generalized gradient approximation is a classification of exchange correlation energy functionals that combine exact exchange from Hartree–Fock theory with generalized gradient approximation.

Hybrid Meta Generalized Gradient Approximation
type: Class
subclass of: Hybrid Functional
comment: A hybrid meta generalized gradient approximation is a classification of exchange correlation energy functionals that combine exact exchange from Hartree–Fock theory with meta generalized gradient approximation.

Local Density Approximation
type: Class
subclass of: Exchange Correlation Energy Functional
comment: A LDA is a classification of exchange correlation energy functionals that only use the local value of the electronic density.

Meta Generalized Gradient Approximation
type: Class
subclass of: Exchange Correlation Energy Functional
comment: A MetaGeneralizedGradientApproximation is a classification of exchange correlation energy functionals that only use the local value of the electronic density and its gradient and the Kohn–Sham orbital kinetic energy density.

Atomic Position Relaxation
type: NamedIndividual
type: Relaxation Degrees of Freedom
definition: Atomic positions are allowed to change in the calculation.

Canonical Ensemble
type: NamedIndividual
type: Statistical Ensemble
definition: In the canonical ensemble the temperature, volume, and the number of particles of every species are kept constant.
definition source: ISBN-13: 978-0323902922
alternative label: NVT ensemble

Cell Shape Relaxation
type: NamedIndividual
type: Relaxation Degrees of Freedom
definition: Cell shape is allowed to change in the calculation.

Cell Volume Relaxation
type: NamedIndividual
type: Relaxation Degrees of Freedom
definition: Cell volume is allowed to change in the calculation.

Grand Canonical Ensemble
type: NamedIndividual
type: Statistical Ensemble
definition: In the grand canonical ensemble the temperature, volume, and the chemical potential are kept constant.
definition source: ISBN-13: 978-0323902922
alternative label: µVT ensemble

Isoenthalpic–Isobaric Ensemble
type: NamedIndividual
type: Statistical Ensemble
definition: In the isoenthalpic-isobaric ensemble the enthalpy, pressure, and the number of particles of every species are kept constant.
definition source: ISBN-13: 978-0323902922
alternative label: NPH ensemble

Isothermal–Isobaric Ensemble
type: NamedIndividual
type: Statistical Ensemble
definition: In the isothermal-isobaric ensemble the temperature, pressure, and the number of particles of every species are kept constant.
definition source: ISBN-13: 978-0323902922
alternative label: NPT ensemble

Microcanonical Ensemble
type: NamedIndividual
type: Statistical Ensemble
definition: In the microcanonical ensemble the energy, volume, and the number of particles of every species are kept constant.
definition source: ISBN-13: 978-0323902922
alternative label: NVE ensemble