Enum: MaterialsSimulationType
Computational simulation methods used in materials science for predicting structure, properties, and behavior of materials
URI: valuesets:MaterialsSimulationType
Permissible Values
| Value | Title | Meaning | Description |
|---|---|---|---|
| DENSITY_FUNCTIONAL_THEORY | Quantum mechanical method for computing electronic structure based on electron density functionals | ||
| MOLECULAR_DYNAMICS | Molecular Dynamics | NCIT:C18097 | Simulation of atomic and molecular motion by numerically integrating equations of motion |
| MONTE_CARLO | SWO:4000008 | Stochastic simulation method using random sampling to explore configuration space | |
| PHASE_FIELD_MODELING | Continuum method for simulating microstructure evolution using order parameter fields | ||
| FINITE_ELEMENT_ANALYSIS | Numerical method for solving partial differential equations by dividing a domain into discrete elements | ||
| CONTINUUM_MECHANICS | Modeling material behavior at the macroscopic scale using continuous field equations | ||
| TIGHT_BINDING | Semi-empirical quantum mechanical method using parameterized Hamiltonian matrices | ||
| AB_INITIO_MOLECULAR_DYNAMICS | Molecular dynamics with forces computed from first-principles electronic structure calculations | ||
| MACHINE_LEARNING_POTENTIAL | Interatomic potentials trained on quantum mechanical data using machine learning methods | ||
| COARSE_GRAINED_SIMULATION | Simulation using simplified representations that group atoms into larger effective interaction sites |
Slots
| Name | Description |
|---|---|
| materials_simulation_type | Types of computational simulation methods for materials science |
Identifier and Mapping Information
Schema Source
- from schema: https://w3id.org/valuesets
LinkML Source
name: MaterialsSimulationType
instantiates:
- valuesets_meta:ValueSetEnumDefinition
description: Computational simulation methods used in materials science for predicting
structure, properties, and behavior of materials
title: Materials Simulation Type
from_schema: https://w3id.org/valuesets
contributors:
- orcid:0000-0002-6601-2165
- https://github.com/anthropics/claude-code
status: DRAFT
rank: 1000
permissible_values:
DENSITY_FUNCTIONAL_THEORY:
text: DENSITY_FUNCTIONAL_THEORY
description: Quantum mechanical method for computing electronic structure based
on electron density functionals
MOLECULAR_DYNAMICS:
text: MOLECULAR_DYNAMICS
description: Simulation of atomic and molecular motion by numerically integrating
equations of motion
meaning: NCIT:C18097
title: Molecular Dynamics
MONTE_CARLO:
text: MONTE_CARLO
description: Stochastic simulation method using random sampling to explore configuration
space
meaning: SWO:4000008
PHASE_FIELD_MODELING:
text: PHASE_FIELD_MODELING
description: Continuum method for simulating microstructure evolution using order
parameter fields
FINITE_ELEMENT_ANALYSIS:
text: FINITE_ELEMENT_ANALYSIS
description: Numerical method for solving partial differential equations by dividing
a domain into discrete elements
CONTINUUM_MECHANICS:
text: CONTINUUM_MECHANICS
description: Modeling material behavior at the macroscopic scale using continuous
field equations
TIGHT_BINDING:
text: TIGHT_BINDING
description: Semi-empirical quantum mechanical method using parameterized Hamiltonian
matrices
AB_INITIO_MOLECULAR_DYNAMICS:
text: AB_INITIO_MOLECULAR_DYNAMICS
description: Molecular dynamics with forces computed from first-principles electronic
structure calculations
MACHINE_LEARNING_POTENTIAL:
text: MACHINE_LEARNING_POTENTIAL
description: Interatomic potentials trained on quantum mechanical data using machine
learning methods
COARSE_GRAINED_SIMULATION:
text: COARSE_GRAINED_SIMULATION
description: Simulation using simplified representations that group atoms into
larger effective interaction sites