Alternatives and similar repositories for Open-Catalyst-Dataset

Users that are interested in Open-Catalyst-Dataset are comparing it to the libraries listed below

• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆78Updated 3 years ago
• txie-93 / gdynet
  Unsupervised learning of atomic scale dynamics from molecular dynamics.
  ☆81Updated 3 years ago
• stefanch / sGDML
  sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model
  ☆155Updated 2 months ago
• materialsproject / matbench
  Matbench: Benchmarks for materials science property prediction
  ☆164Updated last year
• PV-Lab / FTCP
  FTCP code
  ☆35Updated last year
• ulissigroup / amptorch
  AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch
  ☆60Updated 2 years ago
• Fung-Lab / MatDeepLearn
  MatDeepLearn, package for graph neural networks in materials chemistry
  ☆197Updated 2 years ago
• MDIL-SNU / SevenNet
  SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.
  ☆191Updated 2 weeks ago
• lantunes / CrystaLLM
  A Large Language Model of the CIF format for Crystal Structure Generation
  ☆119Updated 7 months ago
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆48Updated last month
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆103Updated 3 weeks ago
• kaist-amsg / Composition-Conditioned-Crystal-GAN
  Composition-Conditioned Crystal GAN pytorch code
  ☆43Updated 3 years ago
• Tinystormjojo / geo-CGNN
  ☆33Updated last year
• CompRhys / roost
  Representation Learning from Stoichiometry
  ☆58Updated 2 years ago
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆48Updated last year
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆149Updated last year
• Andrew-S-Rosen / QMOF
  The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.
  ☆146Updated 2 months ago
• AIforGreatGood / charge3net
  Higher-order equivariant neural networks for charge density prediction in materials
  ☆60Updated 6 months ago
• IntelLabs / matsciml
  Open MatSci ML Toolkit is a framework for prototyping and scaling out deep learning models for materials discovery supporting widely used…
  ☆179Updated 5 months ago
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆62Updated 2 months ago
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆82Updated 2 years ago
• gomes-lab / Mat2Spec
  ☆28Updated 3 years ago
• blondegeek / e3nn_tutorial
  repository and website for tutorials on 3d Euclidean equivariant neural networks
  ☆73Updated 4 years ago
• learningmatter-mit / NeuralForceField
  Neural Network Force Field based on PyTorch
  ☆279Updated 3 weeks ago
• thorben-frank / mlff
  Build neural networks for machine learning force fields with JAX
  ☆124Updated 2 months ago
• by256 / icsg3d
  3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)
  ☆41Updated 2 years ago
• anthony-wang / CrabNet
  Predict materials properties using only the composition information!
  ☆108Updated 2 years ago
• virtualzx-nad / geodesic-interpolate
  Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations
  ☆59Updated 5 months ago
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆119Updated last week
• zhantaochen / phonondos_e3nn
  Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"
  ☆27Updated 3 years ago