skills.rest
learningmatter-mit
learningmatter-mitOFFICIAL
Explore all skills by this author →
WebsiteGitHub

mat-lattice-thermal-conductivity

Calculate lattice thermal conductivity using MLIP forces and anharmonic lattice dynamics.

144|21|Updated Jan 8, 2026
Search Tags:#materials discovery#mlip#thermal conductivity#lattice dynamics#anharmonic phonons#phono3py#matcalc
One-click install
npx skills add https://github.com/learningmatter-mit/AtomisticSkills --skill mat-lattice-thermal-conductivity
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: mat-lattice-thermal-conductivity
Source: https://github.com/learningmatter-mit/AtomisticSkills/tree/main/.agents/skills/mat-lattice-thermal-conductivity
Command: npx skills add https://github.com/learningmatter-mit/AtomisticSkills --skill mat-lattice-thermal-conductivity

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill requires ase, and includes scripts (resource) components.

What problem does it solve?

This Skill calculates lattice thermal conductivity of materials by running anharmonic lattice dynamics using Machine Learning Interatomic Potentials (MLIPs), producing temperature-dependent conductivity and the required third-order force-constant data.

Core Features & Use Cases

  • Insulator/semiconductor guardrail: Checks whether the material is electronically insulating/semiconducting (via a band gap step using the electronic-structure Skill) and stops being meaningful for metals.
  • Phonon validation prerequisite: Requires phonon properties (via the mat-phonon Skill) and advises rejecting structures with imaginary phonon frequencies before proceeding.
  • MLIP-driven anharmonic workflow: Uses MLIP wrappers (MACEWrapper, MatGLWrapper, or FAIRCHEMWrapper) to compute thermal conductivity from phonon-phonon interactions with phono3py/Phonon3Calc.
  • Actionable outputs: Writes a summary JSON (including approximate kappa at 300 K and 100 K) and a phonon3.yaml file containing third-order force constants and supercell metadata.

Quick Start

Run the thermal conductivity calculation by executing the provided script with a structure file and an MLIP model name, for example: use the command python .agents/skills/mat-lattice-thermal-conductivity/scripts/calculate_thermal_conductivity.py --structure Si.cif --model_type mace --model_name MACE-OMAT-0-small --output_dir research/Si_thermal_conductivity.

Frequently Asked Questions about mat-lattice-thermal-conductivity

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

FAQPage Schema
How do I calculate lattice thermal conductivity using machine learning interatomic potentials?▼

You can calculate lattice thermal conductivity by combining MLIP force evaluations with anharmonic lattice dynamics for phonon-phonon interactions using phono3py, producing temperature-dependent conductivity and third-order force constants.

What materials are suitable for MLIP-driven thermal conductivity calculations?▼

MLIP-driven thermal conductivity calculations are suitable for insulators and semiconductors. The workflow includes a band gap check and stops being meaningful for metals, requiring phonon stability validation to reject structures with imaginary phonon frequencies.

How do I compute third-order force constants for temperature-dependent thermal conductivity predictions?▼

You compute third-order force constants by running an anharmonic lattice dynamics workflow with an MLIP wrapper and the matcalc, phonopy, and phono3py toolchain, which writes the results into a phonon3.yaml file containing supercell metadata.

Can I use MACE or MatGL models to predict thermal conductivity with phono3py?▼

Yes, you can use MACEWrapper, MatGLWrapper, or FAIRCHEMWrapper as MLIP wrappers to evaluate forces, which are then combined with the phono3py toolchain to calculate thermal conductivity from phonon-phonon interactions.

What outputs do I get from an anharmonic phonon calculation for lattice thermal conductivity?▼

You get a lattice_thermal_conductivity_results.json summary file containing approximate kappa values at 300 K and 100 K, alongside a phonon3.yaml file with the third-order force constants and supercell metadata.

Why does my thermal conductivity workflow require phonon stability validation before proceeding?▼

Phonon stability validation is required because structures with imaginary phonon frequencies are dynamically unstable. You must reject these structures before computing anharmonic lattice dynamics to ensure the resulting thermal conductivity predictions are physically meaningful.

Related Skills

Explore More Education & Research Skills→
learningmatter-mitlearningmatter-mit
144

mat-dft-electron-phonon

Compute temperature-dependent bandgap renormalization via atomate2 DFT electron-phonon workflows.

Official
Advanced
learningmatter-mitlearningmatter-mit
144

mat-qha-thermal-expansion

Calculate QHA thermal properties by fitting an equation of state and evaluating MLIP vibrational contributions.

Official
Intermediate
learningmatter-mitlearningmatter-mit
144

mat-phonon

Calculate phonon band structures and thermal properties using MLIPs.

Official
Intermediate
jinzhezenggroupjinzhezenggroup
124

phonopy

Orchestrate phonopy workflows for band structure, DOS, and thermal properties.

Official
Intermediate