phonons

GUI for running simulations with universal MLIPs (MACE, CHGNet, SevenNet, Nequix, ORB, Allegro, MatterSim, UPET, GRACE)

Python package for eigenchannels, vibrations and inelastic electron transport based on SIESTA/TranSIESTA DFT

Monte Carlo simulator of phonon and heat transport in nanostructures

The official AiiDA plugin for Phonopy

Python program for analyzing the output files of phonopy.

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

A Python package for numerical quantum mechanics of chain-like systems based on tensor trains

Python code to simulate phonon transport in nanodevices using the Monte Carlo method from ab-initio phonon data.

Phonon band unfolding from supercells to primitive cells, for relaxed, defective, and moiré structures

IRMA - One phonon model, three outputs: ENDF-6 thermal scattering evaluations, instrument-resolved INS spectra, and NCrystal transport kernels; a machine-learned-potential front end starts from a bare crystal structure.

Useful codes for first-principle phonon calculations using the results from phonopy

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.

Code for the long-range 1-electron-2-phonon spectral function, accompanies Phys. Rev. B 111, 184320 (2025)

Numerical simulations of phonon-induced non-Markovianity in silicon-vacancy (SiV) centers in diamond, as used in "Phonon-induced non-equilibrium dynamics of a single solid-state spin" (Norambuena, Tancara, Chomali-Castro, Castillo, 2024).

Claude Code skill for CASTEP DFT: geometry optimization, convergence testing, phonons, NEB barriers, electronic structure — with a battle-tested troubleshooting guide (the fix_com NEB trap, SCF non-convergence, PBE+U)

Predict ω_max (last-peak phonon frequency, cm⁻¹) for 1265 inorganic crystals on Matbench phonons. Magpie+GBDT baseline (MAE 70.1 cm⁻¹) beats published Roost (75.6). Hand-written CGCNN included for ablation.

Automated phonon and thermal conductivity screening harness, featuring a 103-compound benchmark exposing systematic anharmonic bias in foundation MLIPs.

Staged workflow for nonlinear phonon screening and QE recheck.