has_barostat
type: ObjectProperty
domain: Algorithm
range: Barostat

has_thermostat
type: ObjectProperty
domain: Algorithm
range: Thermostat

has_integrated_atom
type: ObjectProperty
domain: ExternalCoupling
range: Atom

has_ensemble
type: ObjectProperty
domain: MolecularDynamics
range: SimulationEnsemble

has_integrator
type: ObjectProperty
domain: MolecularDynamics
range: Integrator

has_coordinates
type: ObjectProperty
domain: Atom
range: SphericalCoordinates
range: CartesianCoordinates

has_COM_coordinates
type: ObjectProperty
domain: MolecularSystem
range: SphericalCoordinates
range: CartesianCoordinates

has_bond
type: ObjectProperty
domain: MolecularSystem
domain: FunctionalGroup
range: Bond

has_angle
type: ObjectProperty
domain: MolecularSystem
domain: FunctionalGroup
range: Angle

has_dihedral
type: ObjectProperty
domain: MolecularSystem
domain: FunctionalGroup
range: Dihedral

first_atom
type: ObjectProperty
domain: Angle
domain: Bond
domain: Dihedral
range: Atom

second_atom
type: ObjectProperty
domain: Angle
domain: Bond
domain: Dihedral
range: Atom

third_atom
type: ObjectProperty
domain: Angle
domain: Dihedral
range: Atom

fourth_atom
type: ObjectProperty
domain: Dihedral
range: Atom

has_interaction_potential
type: ObjectProperty
domain: ComputationalMethod
range: InteractionPotential

corresponds_to_bond
type: ObjectProperty
domain: FourBody
range: Dihedral

corresponds_to_angle
type: ObjectProperty
domain: ThreeBody
range: Angle

corresponds_to_bond
type: ObjectProperty
domain: TwoBody
range: Bond

has_component
type: ObjectProperty
domain: NonBondedPotential
domain: BondedPotential
range: PotentialComponent

has_computational_input
type: ObjectProperty
domain: Simulation
range: Structure
range: MaterialProperty

has_computational_output
type: ObjectProperty
domain: Simulation
range: Structure
range: MaterialProperty
inverse of: is_computed_by

has_experimental_input
type: ObjectProperty
domain: Experiment
range: Structure
range: MaterialProperty

has_experimental_output
type: ObjectProperty
domain: Experiment
range: Structure
range: MaterialProperty
inverse of: is_measured_by

has_property
type: ObjectProperty
domain: Material
range: MaterialProperty

has_structural_entity
type: ObjectProperty
domain: Structure
range: StructuralEntity
inverse of: is_structural_entity_of

has_structural_atom
type: ObjectProperty
sub property of: has_structural_entity
domain: Structure
range: Atom
inverse of: is_structural_atom_of

has_structural_functional_group
type: ObjectProperty
sub property of: has_structural_entity
domain: Structure
range: Particle
inverse of: is_structural_particle_of

has_structural_functional_group
type: ObjectProperty
sub property of: has_structural_entity
domain: Structure
range: FunctionalGroup
inverse of: is_structural_functional_group_of

has_structural_molecular_system
type: ObjectProperty
sub property of: has_structural_entity
domain: Structure
range: MolecularSystem
inverse of: is_structural_functional_group_of

is_structural_entity_of
type: ObjectProperty
domain: StructuralEntity
range: Structure
inverse of: has_structural_entity

is_structural_atom_of
type: ObjectProperty
domain: Atom
range: Structure
inverse of: has_structural_atom

is_structural_particle_of
type: ObjectProperty
domain: Particle
range: Structure
inverse of: has_structural_functional_group

is_structural_functional_group_of
type: ObjectProperty
domain: FunctionalGroup
range: Structure
inverse of: has_structural_functional_group

is_structural_functional_group_of
type: ObjectProperty
domain: MolecularSystem
range: Structure
inverse of: has_structural_molecular_system

has_structure
type: ObjectProperty
domain: Material
range: Structure

is_part_of
type: ObjectProperty
domain: StructuralEntity
range: StructuralEntity
inverse of: has_subunit

is_atom_of
type: ObjectProperty
sub property of: is_part_of
domain: Atom
range: MolecularSystem
range: Particle
range: FunctionalGroup
range: MolecularAggregate
inverse of: has_atom

is_particle_of
type: ObjectProperty
sub property of: is_part_of
domain: Particle
range: MolecularSystem
range: FunctionalGroup
range: MolecularAggregate
inverse of: has_particle

is_functional_group_of
type: ObjectProperty
sub property of: is_part_of
domain: FunctionalGroup
range: MolecularSystem
range: MolecularAggregate
inverse of: has_functional_group

is_molecular_system_of
type: ObjectProperty
sub property of: is_part_of
domain: MolecularSystem
range: MolecularAggregate
inverse of: has_molecular_system

has_subunit
type: ObjectProperty
inverse of: is_part_of

has_atom
type: ObjectProperty
domain: MolecularSystem
domain: Particle
domain: FunctionalGroup
domain: MolecularAggregate
range: Atom
inverse of: is_atom_of

has_particle
type: ObjectProperty
domain: MolecularSystem
domain: FunctionalGroup
domain: MolecularAggregate
range: Particle
inverse of: is_particle_of

has_functional_group
type: ObjectProperty
domain: MolecularSystem
domain: MolecularAggregate
range: FunctionalGroup
inverse of: is_functional_group_of

has_molecular_system
type: ObjectProperty
domain: MolecularAggregate
range: MolecularSystem
inverse of: is_molecular_system_of

is_computed_by
type: ObjectProperty
domain: Structure
domain: MaterialProperty
range: Simulation
inverse of: has_computational_output

is_measured_by
type: ObjectProperty
domain: Structure
domain: MaterialProperty
range: Experiment
inverse of: has_experimental_output

use_algorithm
type: ObjectProperty
domain: ComputationalMethod
range: Algorithm

use_computational_method
type: ObjectProperty
domain: Simulation
range: ComputationalMethod

use_experimental_method
type: ObjectProperty
domain: Experiment
range: ExperimentalMethod

has_composition
type: ObjectProperty
domain: Material
range: Composition

has_symmetry
type: ObjectProperty
domain: Structure
range: Symmetry

has_measurement_condition
type: ObjectProperty
domain: MaterialProperty
range: MeasurementCondition

has_aggregation_type
type: ObjectProperty
domain: MolecularAggregate
range: AggregationType

has_simulation_parameters
type: ObjectProperty
domain: Simulation
range: SimulationParameters

has_experimental_setup
type: ObjectProperty
domain: Experiment
range: ExperimentalSetup

characterizes
type: ObjectProperty
domain: Experiment
range: Structure
range: MaterialProperty

predicts
type: ObjectProperty
domain: Simulation
range: Structure
range: MaterialProperty

validates
type: ObjectProperty
domain: Experiment
range: Simulation

has_topology
type: ObjectProperty
domain: MolecularSystem
range: TopologicalEntities

hasResult
type: ObjectProperty
domain: Experiment
domain: Simulation
range: Result

describesStructure
type: ObjectProperty
domain: Result
range: Structure

describesMaterialProperty
type: ObjectProperty
domain: Result
range: MaterialProperty

atomic_number
type: DatatypeProperty
domain: Atom
range: integer

algorithm_type
type: DatatypeProperty
domain: Algorithm
range: string

charge
type: DatatypeProperty
domain: Particle
domain: MolecularSystem
domain: FunctionalGroup
domain: Atom
range: decimal

composition
type: DatatypeProperty
domain: MolecularSystem
range: string

pressure
type: DatatypeProperty
domain: Barostat
range: decimal

target_pressure
type: DatatypeProperty
domain: Barostat
range: decimal

temperature
type: DatatypeProperty
domain: Thermostat
range: decimal

target_temperature
type: DatatypeProperty
domain: Thermostat
range: decimal

time_constant
type: DatatypeProperty
domain: ExternalCoupling
range: decimal

X
type: DatatypeProperty
domain: CartesianCoordinates
range: decimal

Y
type: DatatypeProperty
domain: CartesianCoordinates
range: decimal

Z
type: DatatypeProperty
domain: CartesianCoordinates
range: decimal

polar_angle
type: DatatypeProperty
domain: SphericalCoordinates
range: decimal

azimuthal_angle
type: DatatypeProperty
domain: SphericalCoordinates
range: decimal

real_part
type: DatatypeProperty
domain: Quaternion
range: decimal

i
type: DatatypeProperty
domain: Quaternion
range: decimal

j
type: DatatypeProperty
domain: Quaternion
range: decimal

k
type: DatatypeProperty
domain: Quaternion
range: decimal

element_11
type: DatatypeProperty
domain: RotationMatrix
range: decimal

element_12
type: DatatypeProperty
domain: RotationMatrix
range: decimal

element_13
type: DatatypeProperty
domain: RotationMatrix
range: decimal

element_21
type: DatatypeProperty
domain: RotationMatrix
range: decimal

element_22
type: DatatypeProperty
domain: RotationMatrix
range: decimal

element_23
type: DatatypeProperty
domain: RotationMatrix
range: decimal

element_31
type: DatatypeProperty
domain: RotationMatrix
range: decimal

element_32
type: DatatypeProperty
domain: RotationMatrix
range: decimal

element_33
type: DatatypeProperty
domain: RotationMatrix
range: decimal

interaction_potential_type
type: DatatypeProperty
domain: InteractionPotential
range: string

dihedral_coefficient_1
type: DatatypeProperty
domain: FourBody
range: decimal

dihedral_coefficient_2
type: DatatypeProperty
domain: FourBody
range: decimal

dihedral_coefficient_3
type: DatatypeProperty
domain: FourBody
range: decimal

dihedral_coefficient_4
type: DatatypeProperty
domain: FourBody
range: decimal

dihedral_coefficient_5
type: DatatypeProperty
domain: FourBody
range: decimal

dihedral_coefficient_6
type: DatatypeProperty
domain: FourBody
range: decimal

equilibrium_value
type: DatatypeProperty
domain: ThreeBody
range: decimal

bond_type
type: DatatypeProperty
domain: TwoBody
range: string

epsilon
type: DatatypeProperty
domain: TwoBody
range: decimal

equilibrium_distance
type: DatatypeProperty
domain: TwoBody
range: decimal

force_constant
type: DatatypeProperty
domain: TwoBody
range: decimal

sigma
type: DatatypeProperty
domain: TwoBody
range: decimal

energy_threshold
type: DatatypeProperty
domain: Algorithm
range: decimal

formula
type: DatatypeProperty
domain: MolecularSystem
domain: Particle
domain: FunctionalGroup
range: string

ID
type: DatatypeProperty
domain: Simulation
range: string

log
type: DatatypeProperty
domain: Experiment
range: string

max_number_of_steps
type: DatatypeProperty
domain: Algorithm
range: integer

number_of_molecules
type: DatatypeProperty
domain: MolecularAggregate
range: integer

number_of_atoms
type: DatatypeProperty
domain: MolecularSystem
range: integer

number_of_timesteps
type: DatatypeProperty
domain: Algorithm
range: integer

purpose
type: DatatypeProperty
domain: Material
range: string

radial_distance
type: DatatypeProperty
domain: SphericalCoordinates
range: decimal

spacegroup
type: DatatypeProperty
domain: Structure
range: string

symbol
type: DatatypeProperty
domain: Atom
range: string

unit
type: DatatypeProperty
domain: MaterialProperty
range: string

value
type: DatatypeProperty
domain: MaterialProperty
range: decimal

has_accuracy_level
type: DatatypeProperty
domain: ComputationalMethod
range: string

Material
type: Class
subclass of: Thing

OrganicMaterial
type: Class
subclass of: Material

InorganicMaterial
type: Class
subclass of: Material

CompositeMaterial
type: Class
subclass of: Material

Structure
type: Class
subclass of: Thing

Amorphous
type: Class
subclass of: Structure

Polycrystalline
type: Class
subclass of: Structure

MaterialProperty
type: Class
subclass of: Thing

OpticalProperty
type: Class
subclass of: MaterialProperty

ThermalProperty
type: Class
subclass of: MaterialProperty

MolecularAggregate
type: Class
subclass of: Structure

Polymer
type: Class
subclass of: MolecularAggregate

Supramolecular
type: Class
subclass of: MolecularAggregate

Nanoparticle
type: Class
subclass of: MolecularAggregate

Simulation
type: Class
subclass of: Thing

QuantumSimulation
type: Class
subclass of: Simulation

MolecularSimulation
type: Class
subclass of: Simulation

ContinuumSimulation
type: Class
subclass of: Simulation

Experiment
type: Class
subclass of: Thing

SpectroscopicExperiment
type: Class
subclass of: Experiment

DiffractionExperiment
type: Class
subclass of: Experiment

MicroscopyExperiment
type: Class
subclass of: Experiment

Composition
type: Class
subclass of: Thing

Symmetry
type: Class
subclass of: Thing

MeasurementCondition
type: Class
subclass of: Thing

SimulationParameters
type: Class
subclass of: Thing

ExperimentalSetup
type: Class
subclass of: Thing

AggregationType
type: Class
subclass of: Thing

Molecule
type: Class
subclass of: MolecularSystem

Cluster
type: Class
subclass of: MolecularSystem

ComputationalMethod
type: Class
subclass of: Thing

MolecularDynamics
type: Class
subclass of: ComputationalMethod

DensityFunctionalTheory
type: Class
subclass of: ComputationalMethod

MonteCarlo
type: Class
subclass of: ComputationalMethod

TopologicalEntities
type: Class
subclass of: Thing

Atom
type: Class
subclass of: TopologicalEntities

Bond
type: Class
subclass of: TopologicalEntities

FunctionalGroup
type: Class
subclass of: TopologicalEntities

Result
type: Class
subclass of: Thing

ExperimentalResult
type: Class
subclass of: Result

SimulationResult
type: Class
subclass of: Result