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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:…
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.
deepmd-gnn is a DeePMD-kit plugin for various graph neural network (GNN) models, which connects DeePMD-kit and atomistic GNN packages by enabling GNN models in DeePMD-kit.
The main features of deepmodeling/deepmd-gnn are: Interatomic Potentials.
Open-source alternatives to deepmodeling/deepmd-gnn include: lammps/lammps — This project is a parallel simulation engine and molecular dynamics simulator designed to model the physical movements… acesuit/acefit.jl — Generic Codes for Fitting ACE models. acesuit/mace — MACE - Table of contents - About MACE - Documentation - Installation - pip installation - pip installation from source… aiqm/torchani — TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network… apax-hub/apax — apax[^1][^2] is a high-performance, extendable package for training of and inference with atomistic neural networks.… acesuit/ace1.jl — Notes: This is currently a development branch of ACE (though we are still tagging versions regularly). For the latest…