Alternatives and similar repositories for numsa

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

• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆33Updated 5 months ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆33Updated last year
• ddsolvation / ddX
  Fast continuum solvation based on domain decomposition
  ☆26Updated 2 months ago
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆44Updated 3 months ago
• digital-chemistry-laboratory / libdlfind
  libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library
  ☆22Updated last year
• grimme-lab / qc2-teaching
  Resources for teaching quantum chemistry courses in Bonn
  ☆42Updated 5 months ago
• dftd4 / tad-dftd4
  PyTorch Autodiff DFT-D4 Implementation.
  ☆23Updated 2 weeks ago
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆50Updated 3 months ago
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆44Updated last month
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆56Updated 2 weeks ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆36Updated 6 months ago
• VeloxChem / VeloxChem
  VeloxChem is a Python-based open source quantum chemistry software developed for computing molecular properties and a variety of spectros…
  ☆42Updated this week
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated last year
• hjkgrp / MultirefPredict
  Automated workflow to predict multireference character of molecules in quantum chemistry calculation
  ☆23Updated 3 years ago
• CPMD-code / CPMD
  The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…
  ☆49Updated 2 years ago
• qcserenity / serenity
  The release-only repository of the subsystem focused quantum chemistry code Serenity
  ☆44Updated 8 months ago
• fevangelista / vmd_cube
  A Python script for rendering cube files generated by Psi4
  ☆19Updated 9 months ago
• grimme-lab / std2
  std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…
  ☆50Updated 2 months ago
• theochem / denspart
  Atoms-in-molecules density partitioning schemes based on stockholder recipe
  ☆22Updated 2 weeks ago
• grimme-lab / multicharge
  Electronegativity equilibration model for atomic partial charges
  ☆21Updated last month
• selimsami / qforce
  ☆61Updated 5 months ago
• libmbd / libmbd
  Many-body dispersion library
  ☆57Updated 2 months ago
• faccts / orca-external-tools
  This repository contains wrapper scripts compatible with the otool_external interface in ORCA.
  ☆35Updated 3 weeks ago
• aoterodelaroza / postg
  Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.
  ☆23Updated 7 months ago
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆73Updated last year
• psi-rking / optking
  optking: A molecular geometry optimization program
  ☆25Updated 4 months ago
• anooplab / pyar
  Python program for aggregation and reaction
  ☆23Updated last year
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆24Updated 5 years ago
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆52Updated last year