theochem / chemtoolsLinks
A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
☆53Updated last year
Alternatives and similar repositories for chemtools
Users that are interested in chemtools are comparing it to the libraries listed below
Sorting:
- Quick Reaction Coordinate: normal mode displacement of transition structures☆39Updated 2 weeks ago
- ☆62Updated 7 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Updated 2 weeks ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last month
- 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
- A wrapper to run xtb inside Gaussian.☆26Updated 5 years ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆55Updated this week
- Computational Chemistry Input Generator☆50Updated 4 months ago
- Basis set optimization library for quantum chemistry☆36Updated 7 months ago
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆158Updated this week
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆33Updated this week
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆99Updated last week
- ORCA Python Interface☆118Updated this week
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆72Updated this week
- ☆56Updated 4 months ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated last year
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆33Updated 2 years ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆55Updated 3 years ago
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆100Updated 2 weeks ago
- A Python implementation of the direct MaxFlux method for transition state search☆35Updated last week
- tmQM dataset files☆64Updated 10 months ago
- Program for revealing non-covalent interactions☆34Updated 3 years ago
- Yet Another extended Hueckel Molecular Orbital Package☆28Updated 2 months ago
- Dynamic Radii Adjustment for COntinuum Solvation☆17Updated 5 months ago
- Quantum Chemistry Web Platform☆71Updated 2 months ago
- code for single-ended and double-ended molecular GSM☆65Updated last week
- Molecular structure optimizer☆130Updated 3 years ago
- fast functionalisation of molecules☆39Updated 4 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 6 months ago