Alternatives and similar repositories for CalcUS

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

• selimsami / qforce
  ☆61Updated 5 months ago
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆103Updated last year
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆32Updated 3 years ago
• kthpanor / echem
  eChem: Jupyter book on theoretical chemistry
  ☆110Updated 2 months ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆57Updated 2 months ago
• mosdef-hub / gmso
  Flexible storage of chemical topology for molecular simulation
  ☆67Updated last week
• theochem / chemtools
  A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
  ☆53Updated last year
• juliacontrerasgarcia / NCIPLOT-4.2
  Program for revealing non-covalent interactions
  ☆34Updated 3 years ago
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆50Updated 2 months ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆56Updated last week
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆97Updated 2 weeks ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆52Updated last year
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆97Updated 2 months ago
• TinkerTools / tinker-hp
  Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs
  ☆100Updated 6 months ago
• qcscine / sparrow
  ☆86Updated 2 months ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated last year
• digital-chemistry-laboratory / multiwfn-mac-build
  A build recipe for Multiwfn on MacOS
  ☆39Updated last week
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆24Updated 5 years ago
• openforcefield / openff-interchange
  A project (and object) for storing, manipulating, and converting molecular mechanics data.
  ☆85Updated this week
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated last year
• dspoel / Toy-MD
  Python code for learning Molecular Dynamics simulations
  ☆53Updated 5 years ago
• mssm-labmmol / pypolybuilder
  ☆28Updated 3 years ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆64Updated 3 weeks ago
• MDAnalysis / WorkshopPrace2021
  Materials for the 2021 PRACE Workshop @ SurfSARA
  ☆30Updated 4 years ago
• aa840 / ModSeminario_Py
  Python version of the modified Seminario method code
  ☆16Updated 5 years ago
• lab-cosmo / sketchmap
  Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular
  ☆47Updated last year
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆54Updated last month
• SCM-NV / PLAMS
  Python Library for Automating Molecular Simulations
  ☆87Updated last week
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆33Updated last year