Alternatives and similar repositories for allegro

Users that are interested in allegro are comparing it to the libraries listed below

• mir-group / nequip
  NequIP is a code for building E(3)-equivariant interatomic potentials
  ☆752Updated this week
• ACEsuit / mace
  MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
  ☆792Updated last week
• JuDFTteam / best-of-atomistic-machine-learning
  🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
  ☆517Updated this week
• Radical-AI / torch-sim
  Torch-native, batchable, atomistic simulation.
  ☆247Updated last week
• learningmatter-mit / NeuralForceField
  Neural Network Force Field based on PyTorch
  ☆276Updated last month
• materialsvirtuallab / matgl
  Graph deep learning library for materials
  ☆363Updated last week
• CederGroupHub / chgnet
  Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
  ☆316Updated 3 months ago
• torchmd / torchmd
  End-To-End Molecular Dynamics (MD) Engine using PyTorch
  ☆647Updated 6 months ago
• mir-group / flare
  An open-source Python package for creating fast and accurate interatomic potentials.
  ☆329Updated last month
• materialsvirtuallab / maml
  Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
  ☆418Updated last week
• janosh / matbench-discovery
  An evaluation framework for machine learning models simulating high-throughput materials discovery.
  ☆168Updated last week
• SINGROUP / dscribe
  DScribe is a python package for creating machine learning descriptors for atomistic systems.
  ☆438Updated 6 months ago
• torchmd / torchmd-net
  Training neural network potentials
  ☆419Updated last month
• orbital-materials / orb-models
  ORB forcefield models from Orbital Materials
  ☆453Updated last week
• MDIL-SNU / SevenNet
  SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.
  ☆187Updated last week
• deepmodeling / dpgen
  The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field
  ☆348Updated this week
• atomistic-machine-learning / SchNet
  SchNet - a deep learning architecture for quantum chemistry
  ☆250Updated 6 years ago
• materialsvirtuallab / m3gnet
  Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.
  ☆290Updated 3 months ago
• CompPhysVienna / n2p2
  n2p2 - A Neural Network Potential Package
  ☆236Updated 4 months ago
• i-pi / i-pi
  i-PI: a universal force engine
  ☆266Updated 3 weeks ago
• janosh / pymatviz
  A toolkit for visualizations in materials informatics.
  ☆241Updated last week
• MaterSim / PyXtal
  A code to generate atomic structure with symmetry
  ☆320Updated this week
• materialsproject / matbench
  Matbench: Benchmarks for materials science property prediction
  ☆160Updated 10 months ago
• deepmodeling / DMFF
  DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…
  ☆175Updated last week
• usnistgov / alignn
  This repository is no longer maintained. For the latest updates and continued development, please visit: https://github.com/atomgptlab/al…
  ☆273Updated 2 weeks ago
• openmm / openmm-torch
  OpenMM plugin to define forces with neural networks
  ☆200Updated 4 months ago
• sha256feng / mldl-md-dynamics
  A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.
  ☆321Updated 4 years ago
• pyscf / gpu4pyscf
  A plugin to use Nvidia GPU in PySCF package
  ☆208Updated this week
• materialsproject / atomate2
  atomate2 is a library of computational materials science workflows
  ☆230Updated this week
• ACEsuit / mace-foundations
  MACE foundation models (MP, OMAT, Matpes)
  ☆133Updated 2 weeks ago