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

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

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

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.

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.