mat-equation-of-state
OfficialCompute bulk modulus and equilibrium volume
Education & Research#mlip#structure relaxation#materials simulation#equation of state#bulk modulus#birch-murnaghan#energy volume
Authorlearningmatter-mit
Version1.0.0
Installs0
System Documentation
What problem does it solve?
It enables you to determine a material’s mechanical response by computing the equation of state (EOS), extracting bulk modulus and equilibrium volume from energy–volume relationships.
Core Features & Use Cases
- Volumetric-strain EOS workflow: applies a set of lattice-volume changes, optionally relaxes structures at each strained point, and computes energies to build an energy–volume dataset.
- Birch–Murnaghan fitting: fits the computed curve to the Birch–Murnaghan equation of state to estimate bulk modulus and equilibrium properties.
- MLIP-backed modeling: supports MLIP wrapper-based calculators (e.g., MACE/MatGL/FairChem) for efficient EOS evaluation.
Quick Start
Use the EOS calculator script with a relaxed CIF/POSCAR, specify your MLIP model (e.g., MACE-OMAT-0-small), and run it with the desired number of strain points to generate eos_results.json and energies_volumes.dat.
Dependency Matrix
Required Modules
asematcalcpymatgen
Components
scripts
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Please help me install this Skill: Name: mat-equation-of-state Download link: https://github.com/learningmatter-mit/AtomisticSkills/archive/main.zip#mat-equation-of-state Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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