Alternatives and similar repositories for coulombgalore:

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

• andysim / helpme
  helPME: an efficient library for particle mesh Ewald
  ☆27Updated 2 years ago
• dgasmith / gau2grid
  Fast computation of a gaussian and its derivative on a grid.
  ☆29Updated 8 months ago
• funkymunkycool / Cube-Toolz
  Python tool to manipulate Gaussian cube files
  ☆40Updated last year
• mlund / faunus
  A Framework for Metropolis Monte Carlo Simulation of Molecular Systems
  ☆68Updated 2 months ago
• dftlibs / numgrid
  Numerical integration grid for molecules.
  ☆49Updated 3 months ago
• metatensor / featomic
  Computing representations for atomistic machine learning
  ☆64Updated this week
• PCMSolver / pcmsolver
  An API for the Polarizable Continuum Model
  ☆33Updated last year
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆80Updated last year
• evangelistalab / fortecubeview
  A simple cube file viewer based on pythreejs
  ☆24Updated last year
• greglandrum / yaehmop
  Yet Another extended Hueckel Molecular Orbital Package
  ☆20Updated 9 months ago
• psi-rking / optking
  optking: A molecular geometry optimization program
  ☆23Updated 3 weeks ago
• robashaw / libecpint
  A C++ library for the efficient evaluation of integrals over effective core potentials.
  ☆28Updated 7 months ago
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆35Updated 2 weeks ago
• RMeli / irc
  Transfrormation between Cartesian coordinates and redundant internal coordinates
  ☆22Updated 2 years ago
• libmbd / libmbd
  Many-body dispersion library
  ☆54Updated 3 months ago
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆45Updated 11 months ago
• NaveenKaliannan / EwaldSummation
  Ewald summation program for computing the long range Coulomb interactions in 3D Periodic systems
  ☆18Updated 7 years ago
• SSAGESproject / SSAGES
  Software Suite for Advanced General Ensemble Simulations
  ☆86Updated last year
• ur-whitelab / hoomd-tf
  A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD
  ☆30Updated 5 months ago
• cstein / neb
  Nudged-Elastic Band implementation in python
  ☆23Updated 8 years ago
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆30Updated this week
• lab-cosmo / jax-pme
  Particle-mesh based calculations of long-range interactions in JAX
  ☆12Updated last month
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆31Updated this week
• qcscine / molassembler
  Chemoinformatics toolkit with support for inorganic molecules
  ☆33Updated 5 months ago
• tummfm / difftre
  Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
  ☆31Updated 11 months ago
• metatensor / metatensor
  Self-describing sparse tensor data format for atomistic machine learning and beyond
  ☆59Updated this week
• theochem / PyCI
  A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.
  ☆18Updated last month
• theochem / gbasis
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
  ☆43Updated 3 months ago
• dmorse / simpatico
  Molecular dynamics and Monte Carlo simulation package for polymeric and molecular liquids
  ☆31Updated 2 years ago
• openkim / kliff
  KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
  ☆34Updated this week