Alternatives and similar repositories for hippynn

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

• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆83Updated 2 years ago
• dftd3 / simple-dftd3
  Library first implementation of the D3 dispersion correction
  ☆78Updated this week
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆130Updated 3 years ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆132Updated 3 weeks ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆73Updated this week
• metatensor / featomic
  Computing representations for atomistic machine learning
  ☆76Updated last week
• TinkerTools / tinker-hp
  Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs
  ☆100Updated 2 weeks ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆115Updated 3 weeks ago
• SSAGESLabs / PySAGES
  Python Suite for Advanced General Ensemble Simulations
  ☆97Updated last week
• metatensor / metatrain
  Train, fine-tune, and manipulate machine learning models for atomistic systems
  ☆54Updated this week
• mir-group / pair_nequip
  Deprecated - see `pair_nequip_allegro`
  ☆44Updated 9 months ago
• SSAGESproject / SSAGES
  Software Suite for Advanced General Ensemble Simulations
  ☆90Updated 2 years ago
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆78Updated 3 months ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆36Updated 7 months ago
• lanl / ALF
  A framework for performing active learning for training machine-learned interatomic potentials.
  ☆39Updated 3 months ago
• cagrikymk / JAX-ReaxFF
  JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
  ☆74Updated last year
• mir-group / flare_pp
  A many-body extension of the FLARE code.
  ☆38Updated 3 years ago
• openkim / kliff
  KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
  ☆40Updated last week
• selimsami / qforce
  ☆62Updated 7 months ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆41Updated last week
• microsoft / accelerated-dft
  Repository to host supporting information and code samples for Accelerated DFT
  ☆37Updated 9 months ago
• votca / votca
  The source of the votca-csg and xtp packages
  ☆58Updated last week
• semodi / neuralxc
  Implementation of a machine learned density functional
  ☆36Updated last year
• sharc-md / sharc
  The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…
  ☆76Updated 8 months ago
• eljost / pysisyphus
  Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
  ☆128Updated this week
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆85Updated 3 years ago
• GOMC-WSU / GOMC
  GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems
  ☆85Updated 2 months ago
• metatensor / metatensor
  Self-describing sparse tensor data format for atomistic machine learning and beyond
  ☆93Updated this week
• tummfm / chemtrain
  Training Neural Network potentials through customizable routines in JAX.
  ☆61Updated 6 months ago
• qcscine / sparrow
  ☆86Updated 4 months ago