GAIA automates the generation of reactive MLIP datasets for atomistic simulations.

GUI for running simulations with universal machine learning interatomic potentials (MACE, CHGNet, SevenNet, Nequix, ORB, MatterSim, PET-MAD))

This repo contains data and scripts for MLIPs for borophene on silver

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

Library for efficient training and application of Deep Interatomic Potential Models (DIPM)

Windows GUI for running PES scan by xTB or uma/omol25.

A repository containing Gaussian Approximation Potential (GAP) models for 54 elemental nanoclusters across the periodic table.

This repository contains the data, MLIPs and the script for running the MLIP used in the paper titled: "Atomic Cluster Expansion modeling of vacancy energetics in Pt-Au alloys"

Python module to generate adsorption training structures using BOSS and MACE

Trained MLIPs on symmetry functions and equivariant neural network potentials for complex systems : layered TMD, carbon, amine-appended MOFs ...

Libraries/modules for the CafChem tools for computational chemistry/drug design.