Alternatives and similar repositories for AdsorbML:

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

• Open-Catalyst-Project / Open-Catalyst-Dataset
  Workflow for creating and analyzing the Open Catalyst Dataset
  ☆106Updated last month
• TUM-DAML / gemnet_tf
  GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆25Updated last year
• cagrikymk / JAX-ReaxFF
  JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
  ☆62Updated 5 months ago
• AIforGreatGood / charge3net
  Higher-order equivariant neural networks for charge density prediction in materials
  ☆50Updated last month
• zhenpengyao / Supramolecular_VAE
  ☆31Updated 4 years ago
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆71Updated 2 years ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆70Updated 2 years ago
• ulissigroup / amptorch
  AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch
  ☆60Updated last year
• learningmatter-mit / surface-sampling
  MCMC-based algorithm for sampling surface reconstructions
  ☆23Updated 6 months ago
• lmj1029123 / SingleNN
  SingleNN, a NN potential for energy and forces
  ☆9Updated 3 years ago
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆65Updated this week
• txie-93 / gdynet
  Unsupervised learning of atomic scale dynamics from molecular dynamics.
  ☆81Updated 3 years ago
• sparks-baird / mat_discover
  A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.
  ☆39Updated 7 months ago
• txie-93 / polymernet
  ☆22Updated 2 years ago
• ibayashi-hikaru / allegro-legato
  Robust NN MD simulator
  ☆20Updated last year
• BingqingCheng / ML-in-chemistry-101
  The course materials for "Machine Learning in Chemistry 101"
  ☆74Updated 4 years ago
• schnarc / SchNarc
  ☆25Updated 2 years ago
• hoffmannjordan / Encoding-Decoding-3D-Crystals
  "Data-Driven Approach to Encoding and Decoding 3-D Crystal Structures", Jordan Hoffmann, Louis Maestrati, Yoshihide Sawada, Jian Tang, Je…
  ☆35Updated 5 years ago
• arthurkosmala / EwaldMP
  Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)
  ☆46Updated last year
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆43Updated 6 months ago
• atomicarchitects / DeNS
  [TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields
  ☆31Updated last month
• SSAGESLabs / PySAGES
  Python Suite for Advanced General Ensemble Simulations
  ☆77Updated last month
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆36Updated 2 years ago
• molmd / mispr
  A software for automating materials science computations
  ☆30Updated last month
• angeloziletti / ai4materials
  Deep learning for crystal-structure recognition and analysis of atomic structures
  ☆40Updated last year
• gomes-lab / Mat2Spec
  ☆28Updated 2 years ago
• sbanik2 / CEGANN
  Crystal Edge Graph Attention Neural Network
  ☆19Updated 9 months ago
• semodi / neuralxc
  Implementation of a machine learned density functional
  ☆36Updated 9 months ago
• ASK-Berkeley / StABlE-Training
  [TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators
  ☆13Updated 3 weeks ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆47Updated last month