mlip

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

GUI for running simulations with universal MLIPs (MACE, CHGNet, SevenNet, Nequix, ORB, Allegro, MatterSim, UPET, GRACE)

HIP: Hessians with Interatomic Potentials

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

Meta's UMA and Orbital Materials' Orb-v3/OrbMol interatomic potential models, running on Tenstorrent hardware.

A free and open platform for interactive benchmarking and simulations using machine learning interatomic potentials

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

End-to-end Reaction-Path Modeling from PDB Structures Using Machine-Learning Interatomic Potentials

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.

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

An automatic workflow for streamlining training and data generation for MLIPs via active learning

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

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

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.

Information of foundation ML for chemistry and drug discovery - Let's develop, train, optimize, and deploy models at scale

Model zoo and experimental features of machine learning interatomic potentials.

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

Examples of NNAP in jse

SO(3)-equivariant interatomic potential (MLIP) using per-edge SO(2) features

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