Phonon anharmonicity analysis from molecular dynamics

LAMMPS interface for phonon calculations using phonopy

A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.

Julia codes to play with Phonons

The official AiiDA plugin for Phonopy

A phonon irreducible representations calculator

Python program for analyzing the output files of phonopy.

🔧 Python package for 3rd/4th-order force constant calculation via finite displacement method, with ML potential support & thermal disorder generation.

Efficiently compute off-resonance Raman spectra from first principles calculations (e.g. VASP) using polynomial models and machine learning..

Commands to run VASP jobs automatically. Pre-processing or post-processing

This repository contains a suite of scripts designed to automate thermodynamic properties of materials, using MatterSim, a universal machine learning interatomic potential, for geometry optimization and force constant calculations, integrated with Phonopy-QHA for Quasi-Harmonic Approximation.

A modified version of phonolammps for my personal use.

New and improved python project for projected force constants and their visualization

Converts anisotropic displacement parameters to different parametrizations and can also handle Phonopy output.

An XAI framework that derives compact, interpretable analytical scaling relations for phonon-related material properties — enabling targeted materials screening with DFT-level validation.

Tools for the visualization of phonon results

workflow toolkits for performing the crossing-test on predicting various magnetic properties by ABACUS and DeePSPIN machine learning model

Silicon phonons with a MACE foundation model, benchmarked across four machines — phono3py displacement force sets as the textbook CUDA-graph workload (capture once, replay 111x; x12 single, x28 batched). Sister project to phosbench.

Blender extensions for illustrations of phonons