phonons

Interface for simulations and standalone Python script generation with universal machine-learning interatomic potentials (MACE, CHGNet, SevenNet, NequIP, ORB, Allegro, MatterSim, UPET, GRACE, UMA, ALIGNN-FF)

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

This API_Phonons is a set of python scripts and functions for interfacing different packages for phonon modeling.

Monte Carlo simulator of phonon and heat transport in nanostructures

Julia codes to play with Phonons

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

TISH solver in Julia by discretisation, combined with a deformation potential estimate of Electron-Phonon coupling

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

Automatic Differentiation of Interatomic Potentials with Phonons in Julia: ADIP².jl

Collection of scripts for running phonon calculations using machine-learned interatomic potentials

mnx is a code to handle crystallographic structures and dynamical matrixes. At the moment it is implemented to work with QuantumESPRESSO and VASP formats, also supporting the SSCHA code.

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

TACAW engine built around Hamish Brown's py_multislice. Running on torch, gpu accelaerated.

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.

Generalized 2D phonon transport using a Monte Carlo method

Disordered Methylammonium-Lead-Halide 1x1x1 Pseudocubic structures, codes and realisations