Alternatives and similar repositories for AdsorbDiff

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

• ASK-Berkeley / EScAIP
  [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential
  ☆57Updated 2 months ago
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆48Updated 2 years ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆80Updated 3 years ago
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆70Updated 6 months ago
• AIforGreatGood / charge3net
  [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials
  ☆67Updated 9 months ago
• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆38Updated 11 months ago
• learningmatter-mit / liflow
  Flow matching for accelerated simulation of atomic transport
  ☆52Updated last month
• ASK-Berkeley / MLFF-distill
  [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …
  ☆21Updated 7 months ago
• imagdau / aseMolec
  ☆32Updated 2 months ago
• facebookresearch / JMP
  Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.
  ☆61Updated last year
• sparks-baird / matbench-genmetrics
  Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
  ☆41Updated last year
• Fung-Lab / MatterTune
  A unified platform for fine-tuning atomistic foundation models in chemistry and materials science
  ☆65Updated last week
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆116Updated this week
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆85Updated 2 years ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆54Updated 10 months ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆65Updated last month
• hspark1212 / MOFreinforce
  A Reinforcement Framework for Inverse Design of MOFs
  ☆34Updated last year
• 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
• jiaor17 / DiffCSP-PP
  [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"
  ☆53Updated 3 weeks ago
• schwallergroup / AdsMT
  Multimodal Transformer for Predicting Global Minimum Adsorption Energy
  ☆27Updated 8 months 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
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆50Updated last year
• arthurkosmala / EwaldMP
  Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)
  ☆51Updated 2 years ago
• Shen-Group / E2GNN
  ☆23Updated last year
• nigalanakis / Crystal_Math
  Algorithms to analyze and predict molecular structures
  ☆24Updated 5 months ago
• thorben-frank / mlff
  Build neural networks for machine learning force fields with JAX
  ☆127Updated 6 months ago
• gomes-lab / Mat2Spec
  ☆29Updated 3 years ago
• snurr-group / mofid
  A system for rapid identification and analysis of metal-organic frameworks
  ☆63Updated this week
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆59Updated 2 months ago
• nityasagarjena / PaiNN-model
  This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials
  ☆23Updated 3 years ago