Alternatives and similar repositories for ProgrammingProjects

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

• psi4 / psi4numpy
  Combining Psi4 and Numpy for education and development.
  ☆380Updated last year
• grimme-lab / xtb
  Semiempirical Extended Tight-Binding Program Package
  ☆723Updated last week
• dftbplus / dftbplus
  DFTB+ general package for performing fast atomistic simulations
  ☆401Updated this week
• MolSSI-BSE / basis_set_exchange
  A repository for quantum chemistry basis sets
  ☆184Updated last week
• sunqm / libcint
  general GTO integrals for quantum chemistry
  ☆236Updated 2 weeks ago
• cclib / cclib
  Parsers and algorithms for computational chemistry logfiles
  ☆380Updated this week
• CompPhysVienna / n2p2
  n2p2 - A Neural Network Potential Package
  ☆240Updated 8 months ago
• i-pi / i-pi
  i-PI: a universal force engine
  ☆281Updated last week
• MaterSim / PyXtal
  A code to generate atomic structure with symmetry
  ☆345Updated 2 weeks ago
• tmpchem / computational_chemistry
  Files used in TMP Chem videos on computational chemistry
  ☆235Updated 5 years ago
• crest-lab / crest
  CREST - A program for the automated exploration of low-energy molecular chemical space.
  ☆281Updated this week
• Allen-Tildesley / examples
  Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edit…
  ☆333Updated last month
• mir-group / flare
  An open-source Python package for creating fast and accurate interatomic potentials.
  ☆339Updated 2 months ago
• dftd4 / dftd4
  Generally Applicable Atomic-Charge Dependent London Dispersion Correction
  ☆201Updated 2 weeks ago
• evaleev / libint
  Libint: high-performance library for computing Gaussian integrals in quantum mechanics
  ☆254Updated last month
• openmopac / mopac
  Molecular Orbital PACkage
  ☆162Updated last month
• NominHanggai / szaboqc
  《现代量子化学》汉化版
  ☆162Updated 2 months ago
• mzjb / DeepH-pack
  Deep neural networks for density functional theory Hamiltonian.
  ☆300Updated last year
• spglib / spglib
  C library for finding and handling crystal symmetries
  ☆344Updated this week
• m3g / packmol
  Packmol - Initial configurations for molecular dynamics simulations
  ☆315Updated this week
• SINGROUP / dscribe
  DScribe is a python package for creating machine learning descriptors for atomistic systems.
  ☆451Updated 2 months ago
• MolSSI / QCElemental
  Periodic table, physical constants, and molecule parsing for quantum chemistry.
  ☆176Updated last month
• quantumNerd / Quantum-Espresso-Tutorial-2019-Projects
  ☆226Updated 5 years ago
• psi4 / psi4
  Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
  ☆1,105Updated 2 weeks ago
• paduagroup / fftool
  Tool to build force field input files for molecular simulation
  ☆183Updated 9 months ago
• libAtoms / QUIP
  libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io
  ☆375Updated 3 weeks ago
• leeping / geomeTRIC
  Geometry optimization code that includes the TRIC coordinate system
  ☆192Updated 2 weeks ago
• nwchemgit / nwchem
  NWChem: Open Source High-Performance Computational Chemistry
  ☆577Updated this week
• QijingZheng / VaspBandUnfolding
  A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.
  ☆254Updated 7 months ago
• giacomomarchioro / PyEnergyDiagrams
  This is a simple script to plot energy profile diagrams using Python and matplotlib.
  ☆178Updated 4 months ago