EquiformerV3: Scaling Efficient, Expressive, and General SE(3)-Equivariant Graph Attention Transformers

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, UPET))

Machine‑Learning / Molecular‑Mechanics (ML/MM) hybrid calculator and CLI toolset for Mechanistic Investigation of Enzymatic Reactions.

Automated enzyme reaction path modeling from PDB structures

EOSNet: Graph neural network with Gaussian Overlap Matrix (GOM) fingerprints for predicting material properties. Supports CGCNN and e3nn equivariant backbones, s and s+p orbitals, and differentiable GOM for MLIP energy/force prediction.

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

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

MLIP (Machine Learning Interatomic Potential) plugins for ORCA ExtTool (ProgExt) interface.

Model zoo and experimental features of machine learning interatomic potentials.

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

Python module for adsorption structure generation and potential energy surface scans of molecule–surface systems using Bayesian Optimization (BOSS)-guided structure generation and MACE machine-learned potentials.

MLIP (Machine Learning Interatomic Potential) plugins for Gaussian 16 External interface.

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

MLIP (Machine Learning Interatomic Potential) plugins for ML/MM MD simulations with AmberTools25.

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"

Notebooks for MACE-Machine Learning Force Fields

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.

Development of machine learning force field for Dialanine