Welcome to AQME's documentation!
The code is an ensemble of automated QM workflows that can be run through jupyter notebooks, command lines and yaml files. Some of the most popular workflows include:
RDKit- and CREST-based conformer generator leading to ready-to-submit QM input files starting from individual files or SMILES databases
Post-processing of QM output files to fix convergence errors, extra imaginary frequencies, unfinished jobs, duplicates and error terminations, as well as to detect spin contamination, isomerization issues, and more optimization problems
Analysis of homogeneity of QM calculations (same level of theory, grid size, program and version, solvation models, etc)
Generation of xTB, DFT and RDKit descriptors in json and csv files that are ready to use in machine-learning models or used to predict NMR spectra
More other useful workflows
Don't miss out the latest hands-on tutorials from our YouTube channel
- If you use any of the AQME modules, please include this citation:
Alegre-Requena, J. V.; Sowndarya, S.; Pérez-Soto, R.; Alturaifi, T.; Paton, R. AQME: Automated Quantum Mechanical Environments for Researchers and Educators. Wiley Interdiscip. Rev. Comput. Mol. Sci. 2023, 13, e1663. (DOI: 10.1002/wcms.1663)
- Additionally, please include the corresponding references for the following programs:
Please report any bugs or missing details at the mailing list or open an issue at github.
Quickstart
Video Tutorials
Examples
API Reference
Technical
Misc