Alternatives and similar repositories for ewald-summation:

Users that are interested in ewald-summation are comparing it to the libraries listed below

• dftd3 / simple-dftd3
  Library first implementation of the D3 dispersion correction
  ☆60Updated 3 months ago
• mir-group / flare_pp
  A many-body extension of the FLARE code.
  ☆36Updated 3 years ago
• Madsen-s-research-group / neuralil-public-releases
  Public releases of the NeuralIL differentiable neural-network force field
  ☆13Updated 6 months ago
• RMGDFT / rmgdft
  RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…
  ☆48Updated this week
• pekkosk / hotbit
  ASE density-functional tight-binding calculator
  ☆63Updated last month
• CPMD-code / CPMD
  The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…
  ☆42Updated 2 years ago
• NaveenKaliannan / EwaldSummation
  Ewald summation program for computing the long range Coulomb interactions in 3D Periodic systems
  ☆17Updated 7 years ago
• molgw / molgw
  Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters
  ☆41Updated 3 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…
  ☆72Updated last month
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆37Updated this week
• mir-group / pair_nequip
  ☆44Updated 9 months ago
• lmhale99 / atomman
  Atomistic Manipulation Toolkit
  ☆36Updated last week
• BingqingCheng / Compute-absolute-Gibbs-free-energy
  This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …
  ☆17Updated 4 years ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆31Updated last week
• rk-lindsey / chimes_calculator
  Tools to interface ChIMES with various external codes.
  ☆22Updated 7 months ago
• psi-rking / optking
  optking: A molecular geometry optimization program
  ☆23Updated last month
• LLNL / inq
  This is a mirror. Please check our main website on gitlab.
  ☆27Updated last month
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆80Updated last year
• PCMSolver / pcmsolver
  An API for the Polarizable Continuum Model
  ☆33Updated last year
• theochem / gbasis
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
  ☆44Updated 5 months ago
• argonne-lcf / active-learning-md
  Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…
  ☆27Updated 3 years ago
• libAtoms / GAP
  ☆41Updated last month
• lanl / hippynn
  python library for atomistic machine learning
  ☆73Updated 2 weeks ago
• RMeli / Hartree-Fock
  Solution of Hartree-Fock equations within Pople's STO-3G basis set
  ☆36Updated 5 years ago
• metatensor / featomic
  Computing representations for atomistic machine learning
  ☆66Updated 3 weeks ago
• ICAMS / lammps-user-pace
  ☆29Updated 2 months ago
• greglandrum / yaehmop
  Yet Another extended Hueckel Molecular Orbital Package
  ☆21Updated 11 months ago
• dgehringer / sqsgenerator
  A command line tool written in Python/C++ for finding optimized SQS structures
  ☆45Updated this week
• wavefunction91 / GauXC
  GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …
  ☆30Updated 6 months ago