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This project is a parallel simulation engine and molecular dynamics simulator designed to model the physical movements of atoms and molecules. It functions as an interatomic potential framework for calculating forces between particles and a materials analysis tool for computing thermodynamic, structural, and transport properties of solids and fluids. The engine is distinguished by its high-performance computing capabilities, utilizing spatial-domain decomposition and message-passing interface communication to distribute workloads across processors. It supports multi-backend GPU acceleration v
MACE - Table of contents - About MACE - Documentation - Installation - pip installation - pip installation from source - Usage - Training - Evaluation - Tutorials - CUDA acceleration with cuEquivariance - Weights and Biases for experiment tracking - Pretrained Foundation Models - MACE-MP:โฆ
Notes: This is currently a development branch of ACE (though we are still tagging versions regularly). For the latest stable version see DEV-v0.8.x Preliminary Documentation, WIP.
Update 06/2026: Faster Molecular Dynamics with Neural Network Potentials via Distilled Multiple Time-Stepping and Nonconservative Forces Check the DMTS-NC paper (J. Chem. Theory Comput., 2026, DOI: 10.1021/acs.jctc.6c00653)). DMTS-NC delivers a 15% ๐ญ๐จ 30% ๐ฌ๐ฉ๐๐๐๐ฎ๐ฉ ๐จ๐ฏ๐๐ซโฆ
The main features of tinkertools/tinker-hp are: Interatomic Potentials.
Open-source alternatives to tinkertools/tinker-hp include: lammps/lammps โ This project is a parallel simulation engine and molecular dynamics simulator designed to model the physical movementsโฆ acesuit/acefit.jl โ Generic Codes for Fitting ACE models. acesuit/mace โ MACE - Table of contents - About MACE - Documentation - Installation - pip installation - pip installation from sourceโฆ aiqm/torchani โ TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural networkโฆ apax-hub/apax โ apax[^1][^2] is a high-performance, extendable package for training of and inference with atomistic neural networks.โฆ acesuit/ace1.jl โ Notes: This is currently a development branch of ACE (though we are still tagging versions regularly). For the latestโฆ