Alternatives and similar repositories for deepmd-jax:

Users that are interested in deepmd-jax are comparing it to the libraries listed below

• atomicarchitects / phonax
  ☆21Updated last year
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆35Updated 3 weeks ago
• libAtoms / workflow
  python workflow toolkit
  ☆37Updated last month
• Luthaf / vesin
  Compute neighbor lists for atomistic systems
  ☆52Updated last week
• CSIprinceton / workshop-july-2023
  Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023
  ☆19Updated last year
• deepmodeling / deepmd-gnn
  DeePMD-kit plugin for various graph neural network models
  ☆41Updated this week
• graphcore-research / mess
  MESS: Modern Electronic Structure Simulations
  ☆19Updated 6 months ago
• bkoz37 / labutil
  Lab materials for MIT 3.320 and Harvard AP 275 courses on atomistic modeling
  ☆15Updated 3 years ago
• imagdau / Tutorials
  Collection of Tutorials on Machine Learning Interatomic Potentials
  ☆18Updated 8 months ago
• MorrowChem / how-to-validate-potentials
  Some tutorial-style examples for validating machine-learned interatomic potentials
  ☆32Updated last year
• mariogeiger / nequip-jax
  ☆23Updated last year
• dcccc / Plane_Wave_DFT
  plane wave basis set density functional thoery code
  ☆19Updated this week
• zhubonan / airsspy
  Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)
  ☆17Updated 10 months ago
• metatensor / featomic
  Computing representations for atomistic machine learning
  ☆70Updated last month
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆44Updated last week
• materialsvirtuallab / matpes
  A foundational potential energy dataset for materials
  ☆30Updated 3 weeks ago
• mir-group / pair_nequip
  ☆44Updated 10 months ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆50Updated 2 years ago
• QuantumMisaka / LASP_autotrain_lib
  LASP python library including scripts and auto-NNtrain workflow
  ☆19Updated last year
• atomind-ai / mlip-arena
  Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics
  ☆56Updated this week
• ifilot / pyqint
  Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations
  ☆28Updated 3 weeks ago
• ulissigroup / wherewulff
  WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
  ☆32Updated last year
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆44Updated 7 months ago
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆75Updated 2 years ago
• nec-research / alebrew
  Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".
  ☆18Updated 5 months ago
• argonne-lcf / active-learning-md
  Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…
  ☆26Updated 3 years ago
• imagdau / aseMolec
  ☆25Updated last year
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆37Updated last week
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆56Updated 2 weeks ago
• ACEsuit / mace-jax
  Equivariant machine learning interatomic potentials in JAX.
  ☆72Updated last year