Alternatives and similar repositories for numsa:

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

• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆30Updated 4 months ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆20Updated 4 years ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆36Updated 6 months ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆30Updated 6 months ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆50Updated 2 weeks ago
• fevangelista / vmd_cube
  A Python script for rendering cube files generated by Psi4
  ☆17Updated 2 months ago
• dftd4 / tad-dftd4
  PyTorch Autodiff DFT-D4 Implementation.
  ☆19Updated last week
• masrul / GenTopo
  Gromacs topology template generator
  ☆15Updated 3 years ago
• dftd3 / tad-dftd3
  PyTorch Autodiff DFT-D3 Implementation.
  ☆18Updated last week
• r2compchem / benchmark-qm
  Let's benchmark quantum chemistry packages!
  ☆18Updated 4 years ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆38Updated 8 months ago
• cmelab / flowerMD
  Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.
  ☆15Updated this week
• ddsolvation / ddX
  Fast continuum solvation based on domain decomposition
  ☆22Updated 3 months ago
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆31Updated 2 years ago
• duartegroup / metallicious
  ☆16Updated 4 months ago
• hjkgrp / MultirefPredict
  Automated workflow to predict multireference character of molecules in quantum chemistry calculation
  ☆20Updated 2 years ago
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆36Updated last month
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆42Updated 5 months ago
• CisnerosResearch / LICHEM
  This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …
  ☆13Updated 6 months ago
• anooplab / pyar
  Python program for aggregation and reaction
  ☆21Updated 5 months ago
• whitead / ternviz
  ☆11Updated 10 months ago
• grimme-lab / enso
  energetic sorting of conformer rotamer ensembles
  ☆10Updated 2 years ago
• juliacontrerasgarcia / NCIPLOT-4.2
  Program for revealing non-covalent interactions
  ☆33Updated 2 years ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆26Updated last year
• qcscine / swoose
  ☆13Updated 6 months ago
• Honza-R / NCIAtlas
  Computational chemistry benchmark data sets for non-covalent interactions
  ☆26Updated last month
• andysim / helpme
  helPME: an efficient library for particle mesh Ewald
  ☆28Updated 3 years ago
• lilyminium / psiresp
  RESP with inter- and intra-molecular constraints in Psi4.
  ☆30Updated last year
• patonlab / pyDFTD3
  Python version of Grimme's D3-dispersion correction for Gaussian input/output
  ☆16Updated 2 years ago
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆18Updated 3 months ago