patonlab / pyQRCLinks
Quick Reaction Coordinate using Python
☆39Updated last year
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.☆32Updated 8 months ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆30Updated this week
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 3 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 10 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆40Updated 11 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated last month
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆50Updated last week
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆49Updated last year
- ☆17Updated 8 months ago
- ☆60Updated this week
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆63Updated 2 weeks ago
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆42Updated 4 months ago
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…☆28Updated last month
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated this week
- Yet Another extended Hueckel Molecular Orbital Package☆26Updated 3 months ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- fast functionalisation of molecules☆37Updated 3 years ago
- Computational Chemistry Input Generator☆48Updated 8 months ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆23Updated last week
- Automated calculation of cavity in molecular cages☆21Updated 3 months ago
- ☆50Updated 10 months ago
- PyTorch Autodiff DFT-D3 Implementation.☆19Updated last week
- ☆26Updated last month
- This is the repository corresponding to the TS-tools project.☆23Updated 3 months ago
- Training and evaluating machine learning models for atomistic systems.☆33Updated this week
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆73Updated this week
- A fully featured ASE calculator for xTB☆21Updated 8 months ago
- code for single-ended and double-ended molecular GSM☆58Updated last month