Alternatives and similar repositories for openqp

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

• 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…
  ☆76Updated 8 months ago
• libmbd / libmbd
  Many-body dispersion library
  ☆59Updated 3 months ago
• RMeli / Hartree-Fock
  Solution of Hartree-Fock equations within Pople's STO-3G basis set
  ☆40Updated 6 years ago
• OrderN / CONQUEST-release
  Full public release of large scale and linear scaling DFT code CONQUEST
  ☆117Updated this week
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆47Updated last year
• pyscf / pyscf-forge
  pyscf-forge is a staging ground for code that may be suitable for pyscf-core
  ☆43Updated 2 weeks ago
• ifilot / pyqint
  An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…
  ☆57Updated this week
• erikkjellgren / SlowQuant
  ☆48Updated this week
• pekkosk / hotbit
  ASE density-functional tight-binding calculator
  ☆68Updated last year
• dftd3 / simple-dftd3
  Library first implementation of the D3 dispersion correction
  ☆78Updated this week
• theochem / gbasis
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
  ☆80Updated 2 weeks ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆41Updated this week
• qcserenity / serenity
  The release-only repository of the subsystem focused quantum chemistry code Serenity
  ☆45Updated 9 months ago
• hema-ted / pycdft
  ☆30Updated 5 years ago
• JiashuLiang / GSCDB
  Gold-Standard Chemical Database 138 (GSCDB138)
  ☆31Updated last month
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆33Updated 6 months ago
• lanl / hippynn
  python library for atomistic machine learning
  ☆93Updated this week
• peverati / ACCDB
  A Computational Chemistry DataBase
  ☆45Updated 4 years ago
• lanl / NEXMD
  ☆33Updated 2 years ago
• mir-group / pair_nequip
  Deprecated - see `pair_nequip_allegro`
  ☆44Updated 9 months ago
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆45Updated 2 months ago
• grimme-lab / std2
  std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…
  ☆51Updated 3 months ago
• CPMD-code / CPMD
  The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…
  ☆50Updated 3 years ago
• jjgoings / McMurchie-Davidson
  do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
  ☆85Updated last year
• deepmodeling / DeePTB
  DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.
  ☆100Updated this week
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆44Updated 4 months ago
• bytedance / byteqc
  ☆113Updated 8 months ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆41Updated last week
• votca / votca
  The source of the votca-csg and xtp packages
  ☆58Updated last week
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆36Updated 3 months ago