Fine-tuning M3GNet-IAP on Mannodi group HT-DFT dataset

A plugin to AiiDA for running simulations with VASP

Torch-native, batchable, atomistic simulations.

Software for generating machine-learning interatomic potentials for LAMMPS

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

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

A tool for automated extraction of equivalent circuit models (ECM) from electrochemical impedance spectroscopy (EIS) data

doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-fr…