Alternatives and similar repositories for torch-sim:

Users that are interested in torch-sim are comparing it to the libraries listed below

• molmod / psiflow
  scalable molecular simulation
  ☆135Updated 3 weeks ago
• janosh / matbench-discovery
  An evaluation framework for machine learning models simulating high-throughput materials discovery.
  ☆148Updated this week
• MDIL-SNU / SevenNet
  SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.
  ☆172Updated this week
• ACEsuit / mace-foundations
  MACE foundation models (MP, OMAT, Matpes)
  ☆100Updated last month
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆90Updated this week
• blaiszik / awesome-matchem-datasets
  ☆118Updated 2 weeks ago
• deepmodeling / DMFF
  DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…
  ☆174Updated 3 weeks ago
• Eipgen / Neural-Network-Models-for-Chemistry
  A collection of Nerual Network Models for chemistry
  ☆123Updated last month
• thorben-frank / mlff
  Build neural networks for machine learning force fields with JAX
  ☆115Updated this week
• general-molecular-simulations / so3lr
  SO3krates and Universal Pairwise Force Field for Molecular Simulation
  ☆95Updated last week
• openmm / openmm-torch
  OpenMM plugin to define forces with neural networks
  ☆194Updated 2 months ago
• facebookresearch / all-atom-diffusion-transformer
  Official implementation of All Atom Diffusion Transformers
  ☆182Updated 2 weeks ago
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆41Updated this week
• kyonofx / MDsim
  [TMLR 2023] Training and simulating MD with ML force fields
  ☆112Updated 6 months ago
• LLNL / graphite
  A repository for implementing graph network models based on atomic structures.
  ☆77Updated 8 months ago
• learningmatter-mit / NeuralForceField
  Neural Network Force Field based on PyTorch
  ☆270Updated this week
• chenruduan / OAReactDiff
  An object-aware diffusion model for generating chemical reactions
  ☆125Updated 11 months ago
• hjkgrp / molSimplify
  molSimplify code
  ☆187Updated last week
• isayevlab / AIMNet2
  ☆135Updated 7 months ago
• IBM / materials
  Foundation Model for Materials - FM4M
  ☆210Updated last week
• materialsproject / matbench
  Matbench: Benchmarks for materials science property prediction
  ☆154Updated 8 months ago
• materialsproject / atomate2
  atomate2 is a library of computational materials science workflows
  ☆209Updated this week
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆96Updated 6 months ago
• CederGroupHub / chgnet
  Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
  ☆300Updated 3 weeks ago
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆105Updated 2 weeks ago
• lantunes / CrystaLLM
  A Large Language Model of the CIF format for Crystal Structure Generation
  ☆99Updated 3 months ago
• materialsvirtuallab / matgl
  Graph deep learning library for materials
  ☆343Updated this week
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆145Updated 10 months ago
• mir-group / allegro
  Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
  ☆391Updated this week
• i-pi / i-pi
  i-PI: a universal force engine
  ☆257Updated this week