Beast code in Giters

Juanvi Alegre-Requena's starred repositories

shap

A game theoretic approach to explain the output of any machine learning model.

Language:Jupyter NotebookMIT22860 244 2545

GoodVibes

Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections

Language:PythonMIT136 15 57

Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generation, 2) QM input file creation, 3) post-processing of QM output files, 4) generation of xTB, DFT and RDKit descriptors. https://aqme.readthedocs.io

Language:PythonMIT98 5 33

pyssian

Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of computational chemists using Gaussian.

Language:PythonMIT18 2 20