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
  ☆81Updated last year
• lanl / ALF
  A framework for performing active learning for training machine-learned interatomic potentials.
  ☆36Updated 2 months ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆52Updated this week
• dftd3 / simple-dftd3
  Library first implementation of the D3 dispersion correction
  ☆66Updated last month
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆120Updated 2 years ago
• mir-group / flare_pp
  A many-body extension of the FLARE code.
  ☆36Updated 3 years ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆95Updated 2 weeks ago
• mir-group / pair_nequip
  Deprecated - see `pair_nequip_allegro`
  ☆44Updated 2 months ago
• metatensor / featomic
  Computing representations for atomistic machine learning
  ☆71Updated 2 weeks ago
• OrderN / CONQUEST-release
  Full public release of large scale and linear scaling DFT code CONQUEST
  ☆110Updated 2 weeks ago
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆70Updated 2 weeks ago
• TinkerTools / tinker-hp
  Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs
  ☆92Updated 8 months ago
• 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…
  ☆73Updated last month
• cagrikymk / JAX-ReaxFF
  JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
  ☆65Updated 9 months ago
• SSAGESLabs / PySAGES
  Python Suite for Advanced General Ensemble Simulations
  ☆88Updated 3 weeks ago
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆39Updated 9 months ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆105Updated 8 months ago
• CederGroupHub / smol
  Statistical Mechanics on Lattices
  ☆82Updated last week
• lmhale99 / atomman
  Atomistic Manipulation Toolkit
  ☆36Updated 2 months ago
• bjmorgan / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆69Updated last week
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆35Updated last year
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆38Updated 3 weeks ago
• semodi / neuralxc
  Implementation of a machine learned density functional
  ☆35Updated last year
• andysim / helpme
  helPME: an efficient library for particle mesh Ewald
  ☆29Updated 3 years ago
• ceriottm / iam-notebooks
  Jupyter notebooks for the lectures of the Introduction to Atomistic Modeling
  ☆28Updated 2 months ago
• libAtoms / workflow
  python workflow toolkit
  ☆40Updated 4 months ago
• deepmodeling / deepmd-gnn
  DeePMD-kit plugin for various graph neural network models
  ☆47Updated this week
• SSAGESproject / SSAGES
  Software Suite for Advanced General Ensemble Simulations
  ☆87Updated 2 years ago
• MaterSim / PyXtal_FF
  Machine Learning Interatomic Potential Predictions
  ☆90Updated last year
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆76Updated 3 years ago