Alternatives and similar repositories for libpme6

Users that are interested in libpme6 are comparing it to the libraries listed below

• libmbd / libmbd
  Many-body dispersion library
  ☆56Updated last year
• slitvinov / lammps-configs
  LAMMPS configuration files
  ☆13Updated 8 years ago
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆82Updated last year
• CPMD-code / CPMD
  The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…
  ☆45Updated 2 years ago
• SSAGESproject / SSAGES
  Software Suite for Advanced General Ensemble Simulations
  ☆90Updated 2 years ago
• Allen-Tildesley / corrections
  Corrections to the text of the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford Un…
  ☆32Updated 2 years ago
• psi4 / gau2grid
  Fast computation of a gaussian and its derivative on a grid.
  ☆31Updated last month
• glennklockwood / allen-tildesley
  Sample code from Allen & Tildesley's Computer Simulation of Liquids, 1st Ed. See https://github.com/Allen-Tildesley/examples for moderni…
  ☆17Updated 8 years ago
• dftlibs / xcfun
  XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives
  ☆61Updated 2 years ago
• elvissoares / PyDFTlj
  An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries
  ☆22Updated last year
• andysim / helpme
  helPME: an efficient library for particle mesh Ewald
  ☆29Updated 3 years ago
• mlund / faunus
  A Framework for Metropolis Monte Carlo Simulation of Molecular Systems
  ☆72Updated last month
• mosdef-hub / mbuild_tutorials
  A set of tutorials to introduce new users to mBuild
  ☆11Updated 4 years ago
• ReactionMechanismGenerator / ARC
  ARC - Automatic Rate Calculator
  ☆46Updated this week
• GOMC-WSU / GOMC
  GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems
  ☆84Updated last week
• RMGDFT / rmgdft
  RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…
  ☆51Updated last week
• dftd3 / simple-dftd3
  Library first implementation of the D3 dispersion correction
  ☆71Updated 2 months ago
• scafacos / scafacos
  ScaFaCoS library for Fast Coulomb Solvers
  ☆30Updated 8 months ago
• openkim / kim-api
  The Open Knowledgebase of Interatomic Models (OpenKIM) aims to be an online resource for standardized testing, long-term warehousing and …
  ☆35Updated last month
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆44Updated last week
• PCMSolver / pcmsolver
  An API for the Polarizable Continuum Model
  ☆35Updated 2 years ago
• Atomistica / atomistica
  Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS
  ☆89Updated last week
• psi-rking / optking
  optking: A molecular geometry optimization program
  ☆25Updated 2 months ago
• ur-whitelab / hoomd-tf
  A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD
  ☆33Updated last year
• usnistgov / COSMOSAC
  A Benchmark Implementation of COSMO-SAC
  ☆70Updated 4 months ago
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆69Updated last year
• robashaw / libecpint
  A C++ library for the efficient evaluation of integrals over effective core potentials.
  ☆28Updated last year
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆50Updated 3 weeks ago
• rk-lindsey / chimes_calculator
  Tools to interface ChIMES with various external codes.
  ☆22Updated 2 months ago
• simint-chem / simint-generator
  Code generator for simint vectorized integrals
  ☆28Updated 2 years ago