Alternatives and similar repositories for molpy

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

• wasserman-group / n2v
  n2v: Density-to-potential Inversion Suite
  ☆23Updated 3 years ago
• sokolov-group / prism
  Python implementation of electronic structure theories for simulating spectroscopic properties
  ☆18Updated this week
• edeprince3 / v2rdm_casscf
  A variational 2-RDM-driven CASSCF plugin to Psi4
  ☆11Updated 4 years ago
• piecuch-group / cct3
  CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…
  ☆13Updated 2 years ago
• mickcollins / SMFAPAC
  systematic molecular fragmentation by annihilation
  ☆11Updated 6 years ago
• obackhouse / gmtkn
  GMTKN test sets in python
  ☆11Updated 3 years ago
• PHOTOX / ABIN
  Multipurpose ab initio MD program.
  ☆11Updated 2 weeks ago
• adc-connect / adcc
  adcc: Seamlessly connect your program to ADC
  ☆38Updated last month
• ilyak / libefp
  Parallel implementation of the Effective Fragment Potential Method
  ☆26Updated 2 months ago
• pyflosic / pyflosic
  Python-based Fermi-Löwdin orbital self-interaction-correction
  ☆23Updated 3 years ago
• ak-ustutt / GeCCo-public
  public version of our general contraction code project
  ☆11Updated 6 months ago
• Masterluke87 / psixas
  A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)
  ☆11Updated last year
• theochem / gbasis
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
  ☆56Updated last month
• wavefunction91 / IntegratorXX
  Reusable DFT Grids for the Masses
  ☆19Updated 2 months ago
• grimme-lab / gcp
  Geometrical Counter-Poise Correction
  ☆13Updated last year
• evangelistalab / fortecubeview
  A simple cube file viewer based on pythreejs
  ☆25Updated 2 years ago
• robashaw / libecpint
  A C++ library for the efficient evaluation of integrals over effective core potentials.
  ☆28Updated last year
• NASymmetry / MolSym
  I can't believe it's NonAbelian!
  ☆30Updated 4 months ago
• Yang-Laboratory / losc
  Library for local orbital scaling correction (LOSC).
  ☆16Updated last year
• jeanwsr / pyAutoMR
  Automatic MR based on PySCF
  ☆16Updated 3 weeks ago
• DoNOF / DoNOFsw
  Donostia Natural Orbital Functional Software
  ☆20Updated 3 weeks ago
• pernalk / GAMMCOR
  gammcor code
  ☆11Updated last month
• UFParLab / aces4
  Parallel Computational Chemistry Application
  ☆18Updated 8 years ago
• BoothGroup / dyson
  Dyson equation solvers for Green's function methods
  ☆10Updated 2 weeks ago
• qcserenity / serenity
  The release-only repository of the subsystem focused quantum chemistry code Serenity
  ☆41Updated 6 months ago
• QMC-Cornell / shci
  Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)
  ☆33Updated 3 weeks ago
• abelcarreras / PyQchem
  Python interface for Q-Chem
  ☆24Updated last month
• wangenau / eminus
  Pythonic electronic structure theory.
  ☆21Updated this week
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆35Updated last week
• qmcurrents / gimic
  Gauge-including magnetically induced currents.
  ☆31Updated last year