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 3 months ago
• AIforGreatGood / charge3net
  [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials
  ☆70Updated 11 months ago
• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆39Updated last year
• learningmatter-mit / liflow
  Flow matching for accelerated simulation of atomic transport
  ☆55Updated 3 months ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆82Updated 3 years ago
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆49Updated 2 years ago
• facebookresearch / JMP
  Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.
  ☆61Updated last year
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆74Updated 7 months ago
• imagdau / aseMolec
  ☆32Updated 3 months ago
• ASK-Berkeley / MLFF-distill
  [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …
  ☆21Updated 9 months ago
• vldgroup / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆119Updated last month
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆58Updated 11 months ago
• sparks-baird / matbench-genmetrics
  Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
  ☆41Updated last year
• 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
• Shen-Group / E2GNN
  ☆24Updated last year
• Fung-Lab / MatterTune
  A unified platform for fine-tuning atomistic foundation models in chemistry and materials science
  ☆71Updated last month
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆86Updated 2 years ago
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆50Updated last year
• schwallergroup / AdsMT
  Multimodal Transformer for Predicting Global Minimum Adsorption Energy
  ☆27Updated 9 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
• nigalanakis / Crystal_Math
  Algorithms to analyze and predict molecular structures
  ☆24Updated 6 months ago
• hspark1212 / DAC-SIM
  A molecular simulation package integrating MLFFs in MOFs for DAC
  ☆41Updated 3 months ago
• jiaor17 / DiffCSP-PP
  [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"
  ☆60Updated 2 months ago
• gomes-lab / Mat2Spec
  ☆29Updated 3 years ago
• arthurkosmala / EwaldMP
  Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)
  ☆51Updated 2 years ago
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆67Updated last month
• BingqingCheng / cace
  ☆116Updated last week
• ChengUCB / les
  ☆40Updated last month
• manny405 / mcse
  Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures
  ☆15Updated 3 years ago
• cc-ats / mlp_tutorial
  ☆31Updated 2 years ago