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 10 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last week
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆52Updated this week
- Automated calculation of cavity in molecular cages☆21Updated 6 months ago
- ☆61Updated 2 months ago
- MLP training for molecular systems☆53Updated last week
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆43Updated 6 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 4 years ago
- This is the repository corresponding to the TS-tools project.☆23Updated last week
- AutoTST: A framework to perform automated transition state theory calculations☆41Updated last year
- ORCA Python Interface☆85Updated last week
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated 9 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆81Updated last week
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated last week
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆29Updated this week
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated last month
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- OpenMM plugin for simulating electrochemical systems☆21Updated 11 months ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆49Updated last year
- ☆60Updated 3 weeks ago
- A Python script for rendering cube files generated by Psi4☆19Updated 5 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆101Updated last month
- Extended conductor-like polarizable continuum solvation model☆20Updated 6 months ago
- ☆80Updated 3 months ago
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Updated last month
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆52Updated last year