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Juanvi Alegre-Requena's Projects

aqme icon aqme

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

cclib icon cclib

Parsers and algorithms for computational chemistry logfiles

cclib-data icon cclib-data

Computational chemistry logfiles used as regression tests by cclib

goodvibes icon goodvibes

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

irc_to_com icon irc_to_com

Converts the points of IRC calculations into Gaussian input files (com) with the keywords that the user specifies.

robert icon robert

Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Chemistry studies with only one command line.

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