Alternatives and similar repositories for PROFESS:

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

• pwborthwick / harpy
  Hartree-Fock Python
  ☆17Updated 2 years ago
• NickWoods1 / scf-xn-testsuite
  Set of Kohn-Sham DFT inputs (CASTEP format) for which the SCF iterations are difficult to converge
  ☆13Updated 5 years ago
• lab-cosmo / SA-GPR
  ☆21Updated 5 years ago
• pyflosic / pyflosic
  Python-based Fermi-Löwdin orbital self-interaction-correction
  ☆22Updated 2 years ago
• libmbd / libmbd
  Many-body dispersion library
  ☆54Updated 3 months ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆31Updated this week
• piecuch-group / ccpy
  Coupled-cluster package written in Python.
  ☆36Updated last week
• QMC-Cornell / shci
  Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)
  ☆26Updated last year
• adc-connect / adcc
  adcc: Seamlessly connect your program to ADC
  ☆32Updated this week
• dcccc / Plane_Wave_DFT
  plane wave basis set density functional thoery code
  ☆19Updated this week
• obackhouse / gmtkn
  GMTKN test sets in python
  ☆10Updated 3 years ago
• jjgoings / McMurchie-Davidson
  do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
  ☆81Updated 7 months ago
• rjdirisio / pyvibdmc
  A general purpose library to study vibrational problems using diffusion monte carlo
  ☆14Updated 4 months ago
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆35Updated this week
• Lyle-zhang / Amesp
  Amateurish molecular electronic structure program.(for linux)
  ☆22Updated 8 years ago
• ml-electron-project / NNfunctional
  ☆36Updated 5 years ago
• awhite862 / wick
  Symbolic manipulation of operator strings for quantum chemistry
  ☆20Updated 2 years ago
• jochym / abinitio-methods
  Lecture materials for: Ab initio methods in solid state physics.
  ☆21Updated last month
• dilkins / TENSOAP
  Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)
  ☆20Updated 6 months ago
• LLNL / csld
  Compressive sensing lattice dynamics
  ☆27Updated last year
• theochem / gbasis
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
  ☆43Updated 3 months ago
• wasserman-group / n2v
  n2v: Density-to-potential Inversion Suite
  ☆22Updated 2 years ago
• qcserenity / serenity
  The release-only repository of the subsystem focused quantum chemistry code Serenity
  ☆32Updated last month
• ajz34 / PyCrawfordProgProj
  Crawford's Quantum Chemistry Exercises by Python approach
  ☆29Updated 2 years ago
• kylebystrom / pawpyseed
  Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
  ☆32Updated 3 years ago
• profess-dev / profess-ad
  PyTorch-based auto-differentiable orbital-free density functional theory package
  ☆12Updated 10 months ago
• masayoshi-ogura / HDNNP
  high dimensional neural network potential
  ☆21Updated 2 years ago
• hongzhouye / ccgto
  Correlation consistent Gaussian basis sets for solids
  ☆22Updated 8 months ago
• theochem / PyCI
  A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.
  ☆18Updated last month
• SPARC-X / SPMS-psps
  SPMS table of pseudopotentials
  ☆19Updated 2 years ago