Alternatives and similar repositories for byteqc:

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

• sunqm / py-qc-book
  ☆26Updated 7 months ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆36Updated last week
• zhendongli2008 / Lecture-Notes-On-Quantum-Chemistry
  Quantum Chemistry Course @ BNU2021
  ☆22Updated 2 years ago
• ajz34 / Py_xDH
  Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization
  ☆61Updated last year
• jjgoings / McMurchie-Davidson
  do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
  ☆82Updated 11 months ago
• Walter-Feng / Hartree-Fock-in-CPP
  Hartree-Fock code written in full C++ standard
  ☆28Updated last year
• sanshar / Dice
  ☆50Updated 3 months ago
• MatthewRHermes / mrh
  MRH's research code
  ☆25Updated this week
• sunqm / pbchf
  An example to implement PBC SCF
  ☆14Updated 6 years ago
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆41Updated 11 months ago
• zglan / JADE-NAMD
  JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation
  ☆18Updated 3 years ago
• stochasticGW / stochasticGW
  Open-source stochastic GW software
  ☆13Updated last week
• fishjojo / pyscfad
  PySCF with auto-differentiation
  ☆79Updated 3 weeks ago
• lanl / NEXMD
  ☆30Updated last year
• blevine37 / pySpawn17
  A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations
  ☆23Updated 3 months ago
• deepmodeling / DeePTB
  DeePTB: A deep learning package for tight-binding approach with ab initio accuracy.
  ☆75Updated last week
• 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…
  ☆73Updated 3 months ago
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆37Updated 7 months ago
• ZhuGroup-Yale / fcdmft
  Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids
  ☆36Updated last year
• gkclab / libdmet_preview
  A library of density matrix embedding theory (DMET).
  ☆36Updated 3 months ago
• graphcore-research / mess
  MESS: Modern Electronic Structure Simulations
  ☆20Updated 7 months ago
• rjdirisio / pyvibdmc
  A general purpose library to study vibrational problems using diffusion monte carlo
  ☆17Updated 7 months ago
• piecuch-group / ccpy
  Coupled-cluster package written in Python.
  ☆39Updated this week
• evangelistalab / forte
  ☆58Updated 3 weeks ago
• pyscf / pyscf-forge
  pyscf-forge is a staging ground for code that may be suitable for pyscf-core
  ☆36Updated this week
• CrawfordGroup / pycc
  PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.
  ☆48Updated 3 weeks ago
• theochem / gbasis
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
  ☆48Updated 7 months ago
• awhite862 / wick
  Symbolic manipulation of operator strings for quantum chemistry
  ☆21Updated 2 years ago
• yangjunjie0320 / hf-tutorial
  ☆37Updated 2 years ago
• adc-connect / adcc
  adcc: Seamlessly connect your program to ADC
  ☆35Updated 3 weeks ago