Alternatives and similar repositories for gdynet:

Users that are interested in gdynet 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"
  ☆68Updated 2 years ago
• CompRhys / roost
  Representation Learning from Stoichiometry
  ☆55Updated 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
• txie-93 / polymernet
  ☆22Updated 2 years ago
• sbanik2 / CEGANN
  Crystal Edge Graph Attention Neural Network
  ☆19Updated 7 months ago
• by256 / icsg3d
  3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)
  ☆40Updated 2 years ago
• Tinystormjojo / geo-CGNN
  ☆33Updated 7 months ago
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆69Updated last year
• gomes-lab / Mat2Spec
  ☆28Updated 2 years ago
• BingqingCheng / ab-initio-thermodynamics-of-water
  “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…
  ☆26Updated 4 years ago
• mir-group / pair_allegro
  LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support
  ☆39Updated 3 months ago
• atomisticnet / tools-and-data
  A collection of tools and databases for atomistic machine learning
  ☆46Updated 3 years ago
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆64Updated this week
• usnistgov / jarvis_leaderboard
  A large scale benchmark of materials design methods: https://www.nature.com/articles/s41524-024-01259-w
  ☆63Updated last month
• aiqm / ANI1x_datasets
  The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.
  ☆62Updated 2 years ago
• zhantaochen / phonondos_e3nn
  Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"
  ☆27Updated 2 years ago
• asmanouira / CrystalGAN
  Learning to Discover Crystallographic Structures with Generative Adversarial Networks
  ☆37Updated 5 years ago
• BingqingCheng / ML-in-chemistry-101
  The course materials for "Machine Learning in Chemistry 101"
  ☆74Updated 4 years ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆49Updated 9 months ago
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆145Updated 7 months ago
• bytedance / bamboo
  BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…
  ☆50Updated last month
• Open-Catalyst-Project / Open-Catalyst-Dataset
  Workflow for creating and analyzing the Open Catalyst Dataset
  ☆104Updated last week
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆45Updated last year
• Andrew-S-Rosen / QMOF
  The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.
  ☆137Updated last month
• kaist-amsg / Composition-Conditioned-Crystal-GAN
  Composition-Conditioned Crystal GAN pytorch code
  ☆43Updated 2 years ago
• ulissigroup / amptorch
  AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch
  ☆60Updated last year
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆98Updated 3 weeks ago
• virtualzx-nad / geodesic-interpolate
  Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations
  ☆45Updated 7 months ago
• hyllios / CGAT
  Crystal graph attention neural networks for materials prediction
  ☆27Updated last year
• LLNL / graphite
  A repository for implementing graph network models based on atomic structures.
  ☆72Updated 6 months ago