Alternatives and similar repositories for variational

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

• ur-whitelab / hoomd-tf
  A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD
  ☆32Updated last year
• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆15Updated 2 years ago
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆56Updated this week
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆35Updated 2 months ago
• DEShawResearch / sns-mp2
  ☆27Updated 4 years ago
• selimsami / qforce
  ☆60Updated last month
• whitead / ternviz
  ☆11Updated last year
• andysim / MPIDOpenMMPlugin
  OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.
  ☆10Updated 6 months ago
• whitead / symd
  N-Dimensional MD engine with symmetry group constraints written in C
  ☆50Updated last year
• rinikerlab / DASH-tree
  Partial Charge assignment for Molecular Dynamics
  ☆21Updated last month
• openmm / openmmexampleplugin
  An example of how to write a plugin for OpenMM
  ☆31Updated last year
• theochem / denspart
  Atoms-in-molecules density partitioning schemes based on stockholder recipe
  ☆22Updated this week
• dftd4 / tad-dftd4
  PyTorch Autodiff DFT-D4 Implementation.
  ☆21Updated last week
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆54Updated 3 months ago
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆25Updated 5 years ago
• RMeli / irc
  Transfrormation between Cartesian coordinates and redundant internal coordinates
  ☆25Updated 3 years ago
• ekwan / PyQuiver
  kinetic isotope effect prediction with Gaussian
  ☆16Updated 2 years ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆53Updated 2 weeks ago
• andysim / helpme
  helPME: an efficient library for particle mesh Ewald
  ☆29Updated 3 years ago
• SimonBoothroyd / smee
  Differentiably evaluate energies using SMIRNOFF force fields
  ☆17Updated 8 months ago
• atomistic-ml / ani-1xnr
  Machine learning interatomic potential for condensed-phase reactive chemistry
  ☆21Updated last year
• evangelistalab / fortecubeview
  A simple cube file viewer based on pythreejs
  ☆24Updated last year
• VHchavez / moly
  Molecular Visualization powered by Plotly
  ☆18Updated 3 years ago
• TinkerTools / tinker-hp
  Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs
  ☆95Updated 2 months ago
• TheoChem-VU / PyFrag
  ☆21Updated last week
• ReactionMechanismGenerator / ARC
  ARC - Automatic Rate Calculator
  ☆46Updated this week
• mosdef-hub / mosdef_tutorials
  A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
  ☆26Updated last year
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆82Updated last year
• IUPAC / Dissociation-Constants
  This repository includes pKa data digitized and curated from reference books published by IUPAC.
  ☆66Updated 3 months ago
• qcscine / sparrow
  ☆86Updated last year