Alternatives and similar repositories for byteqc

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

• ajz34 / Py_xDH
  Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization
  ☆62Updated last year
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆37Updated 2 weeks ago
• sunqm / py-qc-book
  ☆30Updated 7 months ago
• zhendongli2008 / Lecture-Notes-On-Quantum-Chemistry
  Quantum Chemistry Course @ BNU2021
  ☆22Updated 2 years ago
• 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
• deepmodeling / DeePTB
  DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.
  ☆75Updated 3 weeks ago
• MatthewRHermes / mrh
  MRH's research code
  ☆25Updated this week
• yangjunjie0320 / hf-tutorial
  ☆37Updated 2 years ago
• fishjojo / pyscfad
  PySCF with auto-differentiation
  ☆79Updated 3 weeks 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…
  ☆73Updated last week
• evangelistalab / forte
  ☆58Updated 2 weeks ago
• sanshar / Dice
  ☆51Updated 4 months ago
• CCQC / summer-program
  Repository for all summer program related programs
  ☆45Updated 2 years ago
• CCQC / PES-Learn
  Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
  ☆72Updated this week
• CrawfordGroup / pycc
  PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.
  ☆52Updated last month
• adc-connect / adcc
  adcc: Seamlessly connect your program to ADC
  ☆35Updated last month
• pyscf / pyscf-forge
  pyscf-forge is a staging ground for code that may be suitable for pyscf-core
  ☆36Updated this week
• piecuch-group / ccpy
  Coupled-cluster package written in Python.
  ☆39Updated 2 weeks ago
• ifilot / pypwdft
  Python-based plane wave density functional theory code for educational purposes
  ☆28Updated 2 months ago
• erikkjellgren / SlowQuant
  ☆44Updated last week
• zhangylch / REANN
  ☆59Updated 5 months ago
• lanl / NEXMD
  ☆30Updated last year
• theochem / gbasis
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
  ☆49Updated 8 months ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆97Updated 7 months ago
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆41Updated last year
• NASymmetry / MolSym
  I can't believe it's NonAbelian!
  ☆20Updated 2 months ago
• Xiaoxun-Gong / HPRO
  HPRO: Hamiltonian Projection and Reconstruction to atomic Orbitals
  ☆23Updated 6 months ago
• ifilot / pyqint
  An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…
  ☆33Updated last week
• SebWouters / CheMPS2
  CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry
  ☆70Updated 2 weeks ago