Alternatives and similar repositories for rxnlvl

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

• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆62Updated last month
• JFurness1 / EnergyLeveller
  A python script to plot an energy level diagram from an input file.
  ☆29Updated 4 years ago
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆49Updated last year
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆84Updated 2 months ago
• dspoel / Toy-MD
  Python code for learning Molecular Dynamics simulations
  ☆53Updated 4 years ago
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆31Updated 2 years ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆23Updated 5 years ago
• molmod / molmod
  MolMod is a collection of molecular modelling tools for python.
  ☆60Updated last year
• molmod / QuickFF
  A Python code to quickly derive ab initio parameterized force fields.
  ☆44Updated last year
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆69Updated last year
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆125Updated 2 years ago
• SCM-NV / PLAMS
  Python Library for Automating Molecular Simulations
  ☆85Updated this week
• dftd3 / simple-dftd3
  Library first implementation of the D3 dispersion correction
  ☆70Updated last week
• simongravelle / gromacs-input-files
  GROMACS input files
  ☆19Updated 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.
  ☆56Updated last month
• kolmank / interfaceff2gro
  A python script to prepare GROMACS input files using INTERFACE forcefield
  ☆24Updated 3 years ago
• TheoChem-VU / PyFrag
  ☆21Updated last week
• grimme-lab / enso
  energetic sorting of conformer rotamer ensembles
  ☆10Updated 2 years ago
• atomisticnet / tools-and-data
  A collection of tools and databases for atomistic machine learning
  ☆48Updated 4 years ago
• mosdef-hub / mosdef_tutorials
  A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
  ☆26Updated last year
• MolSSI / QCPortal
  A client interface to the QCArchive Project (read-only image of QCFractal)
  ☆34Updated last year
• SSAGESproject / SSAGES
  Software Suite for Advanced General Ensemble Simulations
  ☆89Updated 2 years ago
• robashaw / geomConvert
  A python utility to convert between XYZ and Z-matrix geometries.
  ☆42Updated 3 years ago
• TUHH-TVT / openCOSMO-RS_py
  ☆80Updated 3 months ago
• eljost / pysisyphus
  Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
  ☆118Updated this week
• patonlab / FullMonte
  Automated Monte Carlo Conformational Searching with Python
  ☆17Updated 4 years ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆66Updated last year
• Marcello-Sega / pytim
  a python package for the interfacial analysis of molecular simulations
  ☆91Updated 2 weeks ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆54Updated last month
• Ianiusha / Uselfuls_Scripts
  python scripts useful to users of computational chemistry software
  ☆43Updated 3 years ago