Code for automated fitting of machine learned interatomic potentials.

Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIPs). It offers a growing set of evaluation methods alongside powerful visualization and comparison tools.

ML Performance and Extrapolation Guide

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

Using high-throughput DFT, Wannier90, and TB2J, this project calculates the magnetic exchange interactions of 2D CrI3 under mechanical strain to reveal how structural distortions modulate its Heisenberg parameters.

Simulation of Advanced Materials (SAM) Lab at the University of Cambridge

HH130 Database Process to Graphs

TensorNet MLIP Training on QM9 Dataset

LEIGNN MLIP Training on ISO17 Dataset

MLIP NequIP on the MD17 Dataset