Alternatives and similar repositories for MOFDiff

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

• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆35Updated 8 months ago
• arthurkosmala / EwaldMP
  Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)
  ☆50Updated 2 years ago
• ASK-Berkeley / EScAIP
  [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential
  ☆52Updated 6 months ago
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆44Updated 3 months ago
• kyonofx / MDsim
  [TMLR 2023] Training and simulating MD with ML force fields
  ☆112Updated 10 months ago
• TUM-DAML / gemnet_tf
  GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆27Updated 2 years ago
• ASK-Berkeley / MLFF-distill
  [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …
  ☆19Updated 4 months ago
• 20171130 / Equivariant-NN-Zoo
  A library for building equivariant neural networks and a zoo of implementations & examples.
  ☆32Updated 3 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
• facebookresearch / JMP
  Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.
  ☆60Updated 10 months ago
• atomicarchitects / DeNS
  [TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields
  ☆38Updated 7 months ago
• AIforGreatGood / charge3net
  Higher-order equivariant neural networks for charge density prediction in materials
  ☆61Updated 6 months ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆47Updated 3 years ago
• AC-BO-Hackathon / ac-bo-hackathon.github.io
  ☆10Updated 3 months ago
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆48Updated last year
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆78Updated 3 years ago
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆106Updated 2 weeks ago
• ibayashi-hikaru / allegro-legato
  Robust NN MD simulator
  ☆20Updated 2 years ago
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆82Updated 2 years ago
• parkjunkil / MOFFUSION
  Multi-modal conditioning diffusion model for MOFs generation
  ☆33Updated last month
• thomasple / FeNNol
  Force-field-enhanced Neural Networks optimized library
  ☆57Updated 2 weeks ago
• schwallergroup / AdsMT
  Multimodal Transformer for Predicting Global Minimum Adsorption Energy
  ☆20Updated 5 months ago
• AdeeshKolluru / AdsorbDiff
  [ICML'24] Adsorbate Placement via Conditional Denoising Diffusion
  ☆19Updated last year
• FERMat-ML / OMatG
  State-of-the-art generative model for crystal structure prediction and de novo generation of inorganic crystals.
  ☆31Updated last month
• zhenpengyao / Supramolecular_VAE
  ☆33Updated 5 years ago
• coleygroup / polymer-chemprop-data
  Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"
  ☆21Updated 2 years ago
• MaxH1996 / PaiNN-in-PyG
  Implementing PaiNN in Pytorch Geometric
  ☆14Updated 3 years ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆43Updated 7 months ago
• schwallergroup / chaos
  ☆18Updated last year
• deepprinciple / react-ot
  React-OT is a generative transition state search model developed by DeepPrinciple, which uses Optimal Transport (OT) methods to generate …
  ☆25Updated 3 weeks ago