Alternatives and similar repositories for rxnlvl:

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

• jhrmnn / pyberny
  Molecular structure optimizer
  ☆117Updated 2 years ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆56Updated this week
• JFurness1 / EnergyLeveller
  A python script to plot an energy level diagram from an input file.
  ☆28Updated 4 years ago
• grimme-lab / enso
  energetic sorting of conformer rotamer ensembles
  ☆10Updated 2 years ago
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆76Updated 2 months ago
• grimme-lab / dftd4
  Generally Applicable Atomic-Charge Dependent London Dispersion Correction
  ☆19Updated 2 weeks ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆31Updated 8 months ago
• TheoChem-VU / PyFrag
  ☆20Updated this week
• robashaw / geomConvert
  A python utility to convert between XYZ and Z-matrix geometries.
  ☆41Updated 2 years ago
• selimsami / qforce
  ☆58Updated last month
• dspoel / Toy-MD
  Python code for learning Molecular Dynamics simulations
  ☆52Updated 4 years ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆38Updated 10 months ago
• sharc-md / sharc
  The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…
  ☆73Updated 3 months ago
• greglandrum / yaehmop
  Yet Another extended Hueckel Molecular Orbital Package
  ☆23Updated last month
• CCQC / PES-Learn
  Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
  ☆72Updated 8 months ago
• molmod / QuickFF
  A Python code to quickly derive ab initio parameterized force fields.
  ☆41Updated last year
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆87Updated 2 weeks ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆52Updated this week
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆22Updated 4 years ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆38Updated 8 months 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 last year
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆31Updated 6 months ago
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆31Updated 2 years ago
• mosdef-hub / gmso
  Flexible storage of chemical topology for molecular simulation
  ☆59Updated this week
• theochem / chemtools
  A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
  ☆49Updated 11 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…
  ☆42Updated 2 months ago
• bjmorgan / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆66Updated last week
• dftd3 / simple-dftd3
  Library first implementation of the D3 dispersion correction
  ☆64Updated 3 weeks ago
• atomisticnet / tools-and-data
  A collection of tools and databases for atomistic machine learning
  ☆48Updated 3 years ago
• lmmentel / ase-espresso
  ase interface for Quantum Espresso
  ☆22Updated 4 years ago