Alternatives and similar repositories for HenryCoefficient

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

• llnl / inq
  This is a mirror. Please check our main website on gitlab.
  ☆29Updated 3 weeks ago
• TinkerTools / tinker-hp
  Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs
  ☆100Updated 2 weeks ago
• votca / votca
  The source of the votca-csg and xtp packages
  ☆58Updated last week
• lanl / hippynn
  python library for atomistic machine learning
  ☆93Updated last week
• conradhuebler / curcuma
  Simple small molecular docking and conformation filtering tool.
  ☆13Updated this week
• merzlab / QUICK
  QUICK: A GPU-enabled ab intio quantum chemistry software package
  ☆195Updated this week
• ElectronicStructureLibrary / libxc
  Library of exchange-correlation functionals for density-functional theory. Please note that this is a mirror of https://gitlab.com/libxc/…
  ☆55Updated 3 years ago
• xtalopt / XtalOpt
  Official public repository for the XtalOpt crystallographic multi-objective variable-composition evolutionary algorithm
  ☆50Updated 3 months ago
• mir-group / pair_nequip
  Deprecated - see `pair_nequip_allegro`
  ☆44Updated 9 months ago
• hema-ted / pycdft
  ☆30Updated 5 years ago
• aoterodelaroza / refdata
  Benchmark data for density-functional theory method development.
  ☆18Updated 2 months ago
• wavefunction91 / GauXC
  GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …
  ☆46Updated this week
• psi4 / gau2grid
  Fast computation of a gaussian and its derivative on a grid.
  ☆31Updated 4 months ago
• semodi / libnxc
  A library for using machine-learned exchange-correlation functionals for density-functional theory
  ☆21Updated 4 years ago
• scafacos / scafacos
  ScaFaCoS library for Fast Coulomb Solvers
  ☆30Updated 11 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…
  ☆76Updated 8 months ago
• ilyak / libefp
  Parallel implementation of the Effective Fragment Potential Method
  ☆26Updated 4 months ago
• moleview / moleview
  MoleView: A Fast and lightweight plug-in for 3D molecular visualization
  ☆31Updated last year
• ExaChem / exachem
  Open Source Exascale Quantum Chemistry Software
  ☆30Updated last week
• evangelistalab / fortecubeview
  A simple cube file viewer based on pythreejs
  ☆25Updated 2 years ago
• PCMSolver / pcmsolver
  An API for the Polarizable Continuum Model
  ☆36Updated 2 years ago
• semodi / neuralxc
  Implementation of a machine learned density functional
  ☆36Updated last year
• pekkosk / hotbit
  ASE density-functional tight-binding calculator
  ☆68Updated last year
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆69Updated last year
• LCPQ / quantum_package
  Set of quantum chemistry programs and libraries
  ☆44Updated 5 years ago
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆45Updated 2 months ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆33Updated last year
• openkim / kliff
  KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
  ☆40Updated last week
• bio-phys / memdiff
  Implementation of corrections for diffusion coefficients in membrane simulations.
  ☆10Updated 3 years ago
• metatensor / metatrain
  Train, fine-tune, and manipulate machine learning models for atomistic systems
  ☆54Updated this week