eljost / thermoanalysisLinks
Stand-alone thermochemistry in python for ORCA and Gaussian.
☆32Updated 11 months ago
Alternatives and similar repositories for thermoanalysis
Users that are interested in thermoanalysis are comparing it to the libraries listed below
Sorting:
- Quick Reaction Coordinate using Python☆39Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 2 months ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆44Updated 7 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last month
- A Python script for rendering cube files generated by Psi4☆19Updated 6 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated last year
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆52Updated this week
- This library tackles the construction and efficient execution of computational chemistry workflows☆49Updated last year
- Basis set optimization library for quantum chemistry☆35Updated 3 months ago
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- Fast continuum solvation based on domain decomposition☆25Updated last month
- ☆26Updated 3 weeks ago
- Let's benchmark quantum chemistry packages!☆22Updated 4 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆55Updated this week
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆32Updated 2 years ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆29Updated last week
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆18Updated last week
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 4 years ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆52Updated last year
- Python program for aggregation and reaction☆22Updated 11 months ago
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆29Updated 3 weeks ago
- Automated calculation of cavity in molecular cages☆21Updated 6 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- Computational Chemistry Input Generator☆50Updated 10 months ago
- A Computational Chemistry DataBase☆42Updated 4 years ago
- ☆61Updated 2 months ago
- ☆21Updated last month
- Thermal and photochemical reaction path optimization and discovery☆70Updated last year
- A fully featured ASE calculator for xTB☆21Updated 11 months ago
- Extended conductor-like polarizable continuum solvation model☆20Updated 6 months ago