Alternatives and similar repositories for PhysNet

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

• aiqm / ANI1x_datasets
  The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.
  ☆64Updated 3 years ago
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆148Updated last year
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆77Updated 3 years ago
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆114Updated 3 weeks ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆62Updated 11 months ago
• txie-93 / gdynet
  Unsupervised learning of atomic scale dynamics from molecular dynamics.
  ☆81Updated 3 years ago
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆95Updated 2 weeks ago
• CompRhys / roost
  Representation Learning from Stoichiometry
  ☆58Updated 2 years ago
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆80Updated 2 years ago
• MaterSim / PyXtal_FF
  Machine Learning Interatomic Potential Predictions
  ☆90Updated last year
• zhangylch / REANN
  ☆59Updated 7 months ago
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆47Updated this week
• RishikeshMagar / OGCNN
  Crystal graph convolutional neural networks for predicting material properties.
  ☆34Updated 2 years ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆53Updated 4 months ago
• atomisticnet / tools-and-data
  A collection of tools and databases for atomistic machine learning
  ☆48Updated 4 years ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆111Updated 9 months ago
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆48Updated last year
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆19Updated last year
• pfnet-research / charge_transfer_nnp
  Graph neural network potential with charge transfer
  ☆35Updated 3 years ago
• MDIL-SNU / G-metaD
  Metadynamics code on the G-space.
  ☆15Updated 3 years ago
• Eipgen / Neural-Network-Models-for-Chemistry
  A collection of Nerual Network Models for chemistry
  ☆149Updated last week
• virtualzx-nad / geodesic-interpolate
  Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations
  ☆58Updated 4 months 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…
  ☆27Updated 5 years ago
• lantunes / CrystaLLM
  A Large Language Model of the CIF format for Crystal Structure Generation
  ☆112Updated 6 months ago
• sbanik2 / CEGANN
  Crystal Edge Graph Attention Neural Network
  ☆22Updated last year
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆59Updated 2 months ago
• hernanchavezthielemann / GRO2LAM
  Gromacs to Lammps simulation converter
  ☆80Updated last year
• Isra3l / ligpargen
  ☆71Updated 6 months ago
• BingqingCheng / ML-in-chemistry-101
  The course materials for "Machine Learning in Chemistry 101"
  ☆79Updated 4 years ago
• tobacco-mofs / tobacco_3.0
  ☆56Updated 4 years ago