Alternatives and similar repositories for PublicRelease_2020

Users that are interested in PublicRelease_2020 are comparing it to the libraries listed below

• jeanwsr / pyNOF
  Natural-orbital Functional based on PySCF
  ☆10Updated last year
• EACcodes / VASPEmbedding
  Embedding module for VASP and tools for its use.
  ☆10Updated 9 months ago
• ebylaska / PWDFT
  Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software
  ☆14Updated this week
• USCCACS / QXMD
  QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine
  ☆14Updated last year
• filippi-claudia / champ
  The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …
  ☆20Updated this week
• eriksen-lab / decodense
  decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations
  ☆11Updated last year
• SPARC-X / SPMS-psps
  SPMS table of pseudopotentials
  ☆19Updated 2 years ago
• j-iwata / RSDFT
  ☆12Updated 9 months ago
• cmsi / smash
  Massively parallel software for quantum chemistry calculations
  ☆18Updated 3 years ago
• patonlab / pyDFTD3
  Python version of Grimme's D3-dispersion correction for Gaussian input/output
  ☆19Updated 3 years ago
• felipelewyee / PyNOF
  ☆14Updated this week
• pernalk / GAMMCOR
  gammcor code
  ☆11Updated 2 months ago
• romankempt / aimstools
  Personal collection of scripts to handle FHI-aims calculations.
  ☆11Updated last year
• UFParLab / aces4
  Parallel Computational Chemistry Application
  ☆18Updated 8 years ago
• ZhaoYilin / moha
  MOHA: MOlecular HAmiltonian
  ☆15Updated 2 years ago
• BoothGroup / dyson
  Dyson equation solvers for Green's function methods
  ☆11Updated 2 weeks ago
• ifilot / den2obj
  Generate isosurface from density data
  ☆14Updated 6 months ago
• pyscf / dmrgscf
  DMRG and DMRGSCF
  ☆14Updated last year
• molsturm / molsturm
  A modular electronic structure theory code
  ☆21Updated 7 years ago
• materialyzeai / nano266
  Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials
  ☆22Updated last year
• obackhouse / gmtkn
  GMTKN test sets in python
  ☆11Updated 3 years ago
• MOLFDIR / MOLFDIR
  Program for Molecular Fock Dirac calculations
  ☆12Updated 5 years ago
• SinaMostafanejad / OpenRDM
  An open-source library for reduced-density matrix-based analysis and computation
  ☆20Updated 2 years ago
• rubel75 / mstar
  Effective mass calculation with DFT
  ☆16Updated last year
• filippolipparini / ddPCM
  A fast domain decomposition based implementation of the COSMO solvation model
  ☆15Updated 5 years ago
• KeivanS / Anharmonic-lattice-dynamics
  Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…
  ☆18Updated last week
• pyscf / dftd3
  DFT-D3 interface
  ☆12Updated 2 years ago
• Yang-Laboratory / losc
  Library for local orbital scaling correction (LOSC).
  ☆17Updated last year
• QEF / postqe
  ☆20Updated 2 years ago
• ValeevGroup / SeQuant1
  SeQuant: second quantization toolkit
  ☆16Updated 3 years ago