Alternatives and similar repositories for GPWNO

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

• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆38Updated last year
• ccr-cheng / InfGCN-pytorch
  Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.
  ☆16Updated 2 years ago
• arthurkosmala / EwaldMP
  Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)
  ☆51Updated 2 years ago
• lsj2408 / Gaunt-Tensor-Product
  [ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Product…
  ☆68Updated last year
• AIforGreatGood / charge3net
  [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials
  ☆69Updated 10 months ago
• BaratiLab / GAMD
  Data and code for graph neural network accelerated molecular dynamics
  ☆42Updated 3 years ago
• gabeguo / cdvae_xrd
  Deep PXRD Crystallography with CDVAE.
  ☆25Updated 6 months ago
• kyonofx / MDsim
  [TMLR 2023] Training and simulating MD with ML force fields
  ☆115Updated last year
• thorben-frank / mlff
  Build neural networks for machine learning force fields with JAX
  ☆129Updated 6 months ago
• ASK-Berkeley / EScAIP
  [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential
  ☆57Updated 3 months ago
• facebookresearch / JMP
  Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.
  ☆61Updated last year
• FERMat-ML / OMatG
  State-of-the-art generative model for crystal structure prediction and de novo generation of inorganic crystals.
  ☆37Updated 2 weeks ago
• sarpaykent / GotenNet
  [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks
  ☆60Updated 2 months ago
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆85Updated 2 years ago
• ACEsuit / mace-jax
  Equivariant machine learning interatomic potentials in JAX.
  ☆81Updated this week
• yuanqidu / LeftNet
  ☆60Updated last year
• atomicarchitects / DeNS
  [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields
  ☆39Updated 10 months ago
• balintmate / neural-thermodynamic-integration
  ☆12Updated 10 months ago
• llnl / graphite
  A repository for implementing graph network models based on atomic structures.
  ☆100Updated last year
• ASK-Berkeley / MLFF-distill
  [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …
  ☆21Updated 8 months ago
• sibasmarak / SymmCD
  ☆23Updated last month
• yuyangw / Denoise-Pretrain-ML-Potential
  Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyT…
  ☆14Updated 2 years ago
• davkovacs / BOTNet-datasets
  This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.
  ☆19Updated 3 years ago
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆49Updated 2 years ago
• kdmsit / Awesome-Crystal-GNNs
  This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials
  ☆109Updated 2 months ago
• alphatestK / Committor
  Computing the Committor with the Committor: an Anatomy of the Transition State Ensemble
  ☆12Updated last year
• mariogeiger / nequip-jax
  ☆23Updated 2 years ago
• parkjunkil / MOFFUSION
  Multi-modal conditioning diffusion model for MOFs generation
  ☆41Updated last month
• atomicarchitects / symphony
  [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation
  ☆28Updated 10 months ago
• vldgroup / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆117Updated last week