Alternatives and similar repositories for gemnet_pytorch

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

• gasteigerjo / dimenet
  DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…
  ☆326Updated last year
• learningmatter-mit / NeuralForceField
  Neural Network Force Field based on PyTorch
  ☆276Updated last month
• atomistic-machine-learning / G-SchNet
  G-SchNet - a generative model for 3d molecular structures
  ☆138Updated 2 years ago
• kyonofx / MDsim
  [TMLR 2023] Training and simulating MD with ML force fields
  ☆111Updated 8 months ago
• AlexDuvalinho / geometric-gnns
  List of Geometric GNNs for 3D atomic systems
  ☆113Updated last year
• torchmd / torchmd-net
  Training neural network potentials
  ☆419Updated last month
• Open-Catalyst-Project / Open-Catalyst-Dataset
  Workflow for creating and analyzing the Open Catalyst Dataset
  ☆109Updated 5 months ago
• learningmatter-mit / geom
  GEOM: Energy-annotated molecular conformations
  ☆228Updated 3 years ago
• gcorso / torsional-diffusion
  Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
  ☆264Updated last year
• divelab / MoleculeX
  ☆167Updated 3 years ago
• facebookresearch / JMP
  Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.
  ☆59Updated 8 months ago
• atomistic-machine-learning / SchNet
  SchNet - a deep learning architecture for quantum chemistry
  ☆250Updated 6 years ago
• DeepGraphLearning / ConfGF
  Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).
  ☆169Updated 3 years ago
• chenruduan / OAReactDiff
  An object-aware diffusion model for generating chemical reactions
  ☆132Updated last year
• sarpaykent / GotenNet
  [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks
  ☆39Updated last month
• yuanqidu / LeftNet
  ☆56Updated 7 months ago
• kdmsit / Awesome-Crystal-GNNs
  This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials
  ☆98Updated last month
• arthurkosmala / EwaldMP
  Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)
  ☆50Updated 2 years ago
• jiaor17 / DiffCSP
  [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"
  ☆121Updated 3 months ago
• txie-93 / cdvae
  An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]
  ☆305Updated 11 months ago
• chao1224 / Geom3D
  Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023
  ☆122Updated last year
• jensengroup / xyz2mol
  Converts an xyz file to an RDKit mol object
  ☆272Updated 5 months ago
• akirasosa / pytorch-dimenet
  ☆25Updated 2 years ago
• PattanaikL / GeoMol
  ☆161Updated last year
• masashitsubaki / QuantumDeepField_molecule
  Quantum deep field for molecule
  ☆220Updated 4 years ago
• atomistic-machine-learning / schnetpack-gschnet
  G-SchNet extension for SchNetPack
  ☆59Updated 8 months ago
• Fung-Lab / MatDeepLearn
  MatDeepLearn, package for graph neural networks in materials chemistry
  ☆194Updated 2 years ago
• atomicarchitects / equiformer_v2
  [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
  ☆275Updated 5 months ago
• thorben-frank / mlff
  Build neural networks for machine learning force fields with JAX
  ☆121Updated last month
• risilab / cormorant
  Codebase for Cormorant Neural Networks
  ☆60Updated 3 years ago