Alternatives and similar repositories for thermoanalysis

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

• patonlab / pyQRC
  Quick Reaction Coordinate: normal mode displacement of transition structures
  ☆39Updated 2 weeks 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…
  ☆51Updated 3 months ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆33Updated 6 months ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆58Updated 2 weeks ago
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆44Updated 4 months ago
• QChASM / AaronTools.py
  Python tools for automating routine tasks encountered when running quantum chemistry computations.
  ☆55Updated last week
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆26Updated 5 years ago
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆19Updated 4 years ago
• fevangelista / vmd_cube
  A Python script for rendering cube files generated by Psi4
  ☆19Updated 10 months ago
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆52Updated 2 years ago
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆33Updated 2 years ago
• r2compchem / benchmark-qm
  Let's benchmark quantum chemistry packages!
  ☆22Updated 5 years ago
• theochem / chemtools
  A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
  ☆53Updated last year
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated last month
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆72Updated last year
• ddsolvation / ddX
  Fast continuum solvation based on domain decomposition
  ☆26Updated 3 months ago
• lcmd-epfl / cell2mol
  Encoding chemistry to interpret crystallographic data
  ☆28Updated this week
• jmsolano / denstoolkit
  DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…
  ☆19Updated 4 months ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆65Updated last week
• zadorlab / PESViewer
  Depiction of Potential Energy Surfaces
  ☆18Updated 4 months ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆36Updated 7 months ago
• dftd3 / tad-dftd3
  PyTorch Autodiff DFT-D3 Implementation.
  ☆23Updated 3 weeks ago
• grimme-lab / xtb4stda
  sTDA-xTB Hamiltonian for ground state
  ☆23Updated 3 years ago
• peverati / ACCDB
  A Computational Chemistry DataBase
  ☆45Updated 4 years ago
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆46Updated 3 weeks ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated 2 years ago
• faccts / orca-external-tools
  This repository contains wrapper scripts compatible with the otool_external interface in ORCA.
  ☆38Updated 3 weeks ago
• selimsami / qforce
  ☆62Updated 7 months ago
• anooplab / pyar
  Python program for aggregation and reaction
  ☆23Updated last year
• grimme-lab / CENSO
  CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
  ☆33Updated this week