mat-solid-free-energy
OfficialCompute solid free energy from Frenkel-Ladd TI.
Education & Research#mlip#free energy#frenkel-ladd#thermodynamic integration#atomistic simulations#helmholtz-gibbs
Authorlearningmatter-mit
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Calculate the absolute Helmholtz free energy of a crystalline solid at a target temperature (and Gibbs free energy optionally) without manually setting up a full thermodynamic integration pipeline.
Core Features & Use Cases
- Frenkel-Ladd (TI) free-energy workflow: Builds an integration path between a physical MLIP Hamiltonian and an Einstein-crystal harmonic reference with an analytically known reference free energy.
- Portable MLIP backends: Runs using wrapper-loaded machine-learning interatomic potentials via
src.utils.mlips.loader.load_wrapper(...)and supports MACE, FairChem, and MatGL backends. - Quality-controlled switching outputs: Produces both summary results and trace data (forward/backward contributions, lambda schedule, spring constants, MSD) to support reversibility diagnostics.
Quick Start
Run a Frenkel-Ladd free-energy calculation on your pre-equilibrated CIF/POSCAR structure by invoking the provided script with your MLIP backend, model name, temperature, and output directory.
Dependency Matrix
Required Modules
None requiredComponents
scripts
💻 Claude Code Installation
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Please help me install this Skill: Name: mat-solid-free-energy Download link: https://github.com/learningmatter-mit/AtomisticSkills/archive/main.zip#mat-solid-free-energy Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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