Alternatives and similar repositories for KSPies

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

• wasserman-group / n2v
  n2v: Density-to-potential Inversion Suite
  ☆23Updated 3 years ago
• aoterodelaroza / refdata
  Benchmark data for density-functional theory method development.
  ☆15Updated 2 months ago
• filippi-claudia / champ
  The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …
  ☆20Updated last week
• maxscheurer / cppe
  C++ and Python library for Polarizable Embedding
  ☆22Updated last month
• edeprince3 / gpu_dfcc
  GPU-accelerated coupled cluster with density fitting
  ☆17Updated 7 years ago
• EACcodes / PROFESS
  PRinceton Orbital-Free Electronic Structure Software
  ☆30Updated 5 years ago
• susilehtola / OpenOrbitalOptimizer
  Open Orbital Optimizer
  ☆28Updated last month
• wangenau / eminus
  Pythonic electronic structure theory.
  ☆19Updated 4 months ago
• xsligroup / chronusq_public
  The public repository of the Chronus Quantum (ChronusQ) Software Package
  ☆18Updated last month
• cc4s / cc4s
  Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s
  ☆21Updated last year
• eriksen-lab / decodense
  decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations
  ☆11Updated 10 months ago
• DoNOF / DoNOFsw
  Donostia Natural Orbital Functional Software
  ☆20Updated last month
• sokolov-group / prism
  Python implementation of electronic structure theories for simulating spectroscopic properties
  ☆18Updated this week
• psi-rking / optking
  optking: A molecular geometry optimization program
  ☆23Updated last month
• ifilot / pyqint
  An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…
  ☆34Updated last week
• dcccc / Plane_Wave_DFT
  plane wave basis set density functional thoery code
  ☆19Updated 4 months ago
• dceresoli / PStudio
  Pseudopotential Studio
  ☆20Updated 4 years ago
• jeanwsr / pyAutoMR
  Automatic MR based on PySCF
  ☆15Updated 2 months ago
• grimme-lab / gcp
  Geometrical Counter-Poise Correction
  ☆12Updated 10 months ago
• pwborthwick / harpy
  Hartree-Fock Python
  ☆19Updated 2 years ago
• pfloos / QuAcK
  QuAcK: a software for emerging quantum electronic structure methods
  ☆29Updated this week
• qcserenity / serenity
  The release-only repository of the subsystem focused quantum chemistry code Serenity
  ☆38Updated 5 months ago
• pmla / auguste
  Minimum-strain symmetrization of Bravais lattices
  ☆18Updated 5 years ago
• pyscf / pyscf-forge
  pyscf-forge is a staging ground for code that may be suitable for pyscf-core
  ☆40Updated last month
• jparkhill / RealtimePySCF
  Realtime Extensions to PySCF (TDDFT etc.)
  ☆11Updated 8 years ago
• stefabat / MolecularIntegrals
  A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals
  ☆10Updated 4 years ago
• theochem / gbasis
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
  ☆54Updated last week
• BoothGroup / Vayesta
  A Python package for wave function-based quantum embedding
  ☆35Updated last week
• fevangelista / CHEM532-ElectronicStructure-Notes
  Notes on Electronic Structure Theory (CHEM532)
  ☆25Updated 7 months ago
• evangelistalab / fortecubeview
  A simple cube file viewer based on pythreejs
  ☆25Updated 2 years ago