Alternatives and similar repositories for CalcUS:

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

• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆31Updated 2 years ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆50Updated 2 weeks ago
• selimsami / qforce
  ☆57Updated 2 months ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆56Updated last month
• mosdef-hub / gmso
  Flexible storage of chemical topology for molecular simulation
  ☆54Updated this week
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆38Updated 7 months ago
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆66Updated this week
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆95Updated 7 months ago
• juliacontrerasgarcia / NCIPLOT-4.2
  Program for revealing non-covalent interactions
  ☆33Updated 2 years ago
• mssm-labmmol / pypolybuilder
  ☆27Updated 2 years ago
• digital-chemistry-laboratory / multiwfn-mac-build
  A build recipe for Multiwfn on MacOS
  ☆25Updated this week
• lilyminium / psiresp
  RESP with inter- and intra-molecular constraints in Psi4.
  ☆30Updated last year
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆82Updated last week
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆37Updated 6 months ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆46Updated 6 months ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆30Updated 6 months ago
• aa840 / ModSeminario_Py
  Python version of the modified Seminario method code
  ☆16Updated 4 years ago
• Psi4Education / psi4education
  Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.
  ☆49Updated 2 years ago
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆46Updated last year
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆71Updated 3 weeks ago
• TinkerTools / tinker-hp
  Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs
  ☆84Updated 3 months ago
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆43Updated 3 months ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆20Updated 4 years ago
• jag1g13 / pycgtool
  Generate coarse-grained molecular dynamics models from atomistic trajectories.
  ☆61Updated 2 years ago
• zorkzou / Molden2AIM
  Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.
  ☆52Updated 11 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆25Updated last year
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆34Updated last year
• maserasgroup-repo / pyssian
  Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…
  ☆19Updated last week
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆30Updated 3 months ago
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆59Updated 9 months ago