GPU-accelerated diffuse scattering from MD trajectories: S(q, ω), 3D-ΔPDF, and phonon dispersion

MACE-Field - Fast and accurate machine learning interatomic potentials under an external electric field for predicting dielectric properties.

python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parallelism over Q-points.

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

A lightweight python package for reading and writing VASP ML_AB files

Python package to analyse the structural dynamics of perovskites

Allegro is a code for building highly scalable E(3)-equivariant interatomic potentials

Automatic generation of crystal structure descriptions.