mat-solid-free-energy

Calculate solid Helmholtz free energy via Frenkel-Ladd thermodynamic integration.

144|21|Updated Jan 8, 2026

Search Tags:#mlip #free energy #frenkel-ladd #thermodynamic integration #atomistic simulations #helmholtz-gibbs

Ready to run

npx skills add https://github.com/learningmatter-mit/AtomisticSkills --skill mat-solid-free-energy

💬 Prompt for ChatGPT / Claude Chat▼

Please help me install this Agent Skill.
Skill: mat-solid-free-energy
Source: https://github.com/learningmatter-mit/AtomisticSkills/tree/main/.agents/skills/mat-solid-free-energy
Command: npx skills add https://github.com/learningmatter-mit/AtomisticSkills --skill mat-solid-free-energy

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill includes scripts (resource) components.

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.

Frequently Asked Questions about mat-solid-free-energy

High-intent search queries and answers about installing and using this skill.

FAQPage Schema

How do I calculate absolute Helmholtz free energy for a crystalline solid using an MLIP?▼

Frenkel-Ladd thermodynamic integration computes absolute solid free energy by building an integration path between a physical MLIP Hamiltonian and an Einstein-crystal harmonic reference with an analytically known free energy.

What machine-learning interatomic potential backends are supported for thermodynamic integration?▼

Thermodynamic integration supports portable MLIP backends loaded via a wrapper, specifically including MACE, FairChem, and MatGL for running the free-energy calculations on periodic crystalline solids.

Can I compute Gibbs free energy at a specific pressure with Frenkel-Ladd integration?▼

Yes, you can optionally compute Gibbs free energy at a specified pressure by invoking the Frenkel-Ladd thermodynamic integration script with an optional pressure parameter alongside your target temperature.

How do I run Frenkel-Ladd free-energy calculations on a pre-equilibrated structure?▼

Run the provided script on your pre-equilibrated CIF or POSCAR structure by specifying your MLIP backend, model name, target temperature, and output directory to execute the Frenkel-Ladd thermodynamic integration automatically.

What diagnostic outputs are generated to verify thermodynamic integration reversibility?▼

The workflow produces summary results and trace data including forward and backward contributions, the lambda schedule, spring constants, and mean square displacement to support quality-controlled switching and reversibility diagnostics.