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.
  ☆384Updated 2 years ago
• grimme-lab / xtb
  Semiempirical Extended Tight-Binding Program Package
  ☆738Updated 3 weeks ago
• sunqm / libcint
  general GTO integrals for quantum chemistry
  ☆241Updated last month
• dftbplus / dftbplus
  DFTB+ general package for performing fast atomistic simulations
  ☆407Updated last week
• i-pi / i-pi
  i-PI: a universal force engine
  ☆284Updated last month
• CompPhysVienna / n2p2
  n2p2 - A Neural Network Potential Package
  ☆240Updated 9 months ago
• MolSSI-BSE / basis_set_exchange
  A repository for quantum chemistry basis sets
  ☆186Updated last month
• cclib / cclib
  Parsers and algorithms for computational chemistry logfiles
  ☆385Updated this week
• MaterSim / PyXtal
  A code to generate atomic structure with symmetry
  ☆352Updated this week
• mir-group / flare
  An open-source Python package for creating fast and accurate interatomic potentials.
  ☆340Updated 4 months ago
• tmpchem / computational_chemistry
  Files used in TMP Chem videos on computational chemistry
  ☆238Updated 5 years ago
• crest-lab / crest
  CREST - A program for the automated exploration of low-energy molecular chemical space.
  ☆284Updated last month
• phonopy / phonopy
  Phonon code
  ☆447Updated this week
• mzjb / DeepH-pack
  Deep neural networks for density functional theory Hamiltonian.
  ☆312Updated last year
• quantumNerd / Quantum-Espresso-Tutorial-2019-Projects
  ☆230Updated 5 years ago
• 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…
  ☆336Updated this week
• QijingZheng / VaspBandUnfolding
  A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.
  ☆261Updated 8 months ago
• jewettaij / moltemplate
  A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
  ☆303Updated last month
• CederGroupHub / chgnet
  Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
  ☆354Updated 2 months ago
• SINGROUP / dscribe
  DScribe is a python package for creating machine learning descriptors for atomistic systems.
  ☆456Updated 3 months ago
• paduagroup / fftool
  Tool to build force field input files for molecular simulation
  ☆185Updated 3 weeks ago
• dftd4 / dftd4
  Generally Applicable Atomic-Charge Dependent London Dispersion Correction
  ☆204Updated this week
• NominHanggai / szaboqc
  《现代量子化学》汉化版
  ☆163Updated last month
• m3g / packmol
  Packmol - Initial configurations for molecular dynamics simulations
  ☆327Updated last month
• deepmodeling / dpdata
  A Python package for manipulating atomistic data of software in computational science
  ☆240Updated 2 weeks ago
• openmopac / mopac
  Molecular Orbital PACkage
  ☆166Updated last month
• zerothi / sisl
  Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
  ☆218Updated 3 weeks ago
• libAtoms / QUIP
  libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io
  ☆377Updated 2 weeks ago
• tamuhey / python_1d_dft
  1D density functional theory code in Python
  ☆141Updated 2 years ago
• evaleev / libint
  Libint: high-performance library for computing Gaussian integrals in quantum mechanics
  ☆258Updated 2 months ago