TheoChem-VU / PyFragLinks
☆21Updated 3 weeks ago
Alternatives and similar repositories for PyFrag
Users that are interested in PyFrag are comparing it to the libraries listed below
Sorting:
- This library tackles the construction and efficient execution of computational chemistry workflows☆52Updated 2 years ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆39Updated 2 weeks ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- 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
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆28Updated last year
- Implementation of various machine learning representations for molecules☆25Updated 4 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Updated 2 weeks ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated 3 weeks ago
- Non-covalent index plots in molecular systems.☆20Updated 8 years ago
- Program for revealing non-covalent interactions☆34Updated 3 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 6 months ago
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆23Updated 2 years ago
- Encoding chemistry to interpret crystallographic data☆28Updated this week
- A Python script for rendering cube files generated by Psi4☆19Updated 10 months ago
- Dynamic Radii Adjustment for COntinuum Solvation☆17Updated 5 months ago
- A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.☆20Updated 8 months ago
- Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.☆16Updated 8 years ago
- Python program for aggregation and reaction☆23Updated last year
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆33Updated 2 years ago
- tmQM dataset files☆64Updated 10 months ago
- Python Library for Automating Molecular Simulations☆88Updated this week
- A python script to plot an energy level diagram from an input file.☆30Updated 5 years ago
- Python script for command-line manipulation of molecules☆22Updated 2 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated 2 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆36Updated 7 years ago
- ☆15Updated 4 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 week
- An ecosystem for digital reticular chemistry☆52Updated last year