patonlab / pyQRCLinks
Quick Reaction Coordinate: normal mode displacement of transition structures
☆39Updated last week
Alternatives and similar repositories for pyQRC
Users that are interested in pyQRC are comparing it to the libraries listed below
Sorting:
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Updated 2 weeks ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆55Updated this week
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆50Updated 3 months ago
- A wrapper to run xtb inside Gaussian.☆26Updated 5 years ago
- ☆61Updated 6 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Updated 4 years ago
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆33Updated this week
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- Automated calculation of cavity in molecular cages☆23Updated last month
- Program for revealing non-covalent interactions☆34Updated 3 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 6 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆72Updated last week
- This is the repository corresponding to the TS-tools project.☆25Updated 5 months ago
- MLP training for molecular systems☆55Updated 2 weeks ago
- Dynamic Radii Adjustment for COntinuum Solvation☆17Updated 5 months ago
- ORCA Python Interface☆114Updated this week
- Extended conductor-like polarizable continuum solvation model☆23Updated 10 months ago
- code for single-ended and double-ended molecular GSM☆65Updated this week
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…☆32Updated last week
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated 3 weeks ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆52Updated 2 years ago
- Yet Another extended Hueckel Molecular Orbital Package☆28Updated 2 months ago
- sTDA-xTB Hamiltonian for ground state☆23Updated 3 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 2 months ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆37Updated 2 weeks ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated 2 years ago
- ☆55Updated 3 months ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆53Updated last year
- ☆93Updated 3 months ago