CircleCI Codecov Downloads Documentation Status

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:
  • AQME v1.5, 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:
  • If you used CSEARCH with RDKit methods: RDKit

  • If you used CSEARCH with CREST methods: CREST

  • If you used CMIN with xTB: xTB

  • If you used CMIN with ANI: ANI

  • If you used QCORR: cclib

  • If you used QDESCP with xTB: xTB

Please report any bugs or missing details at the mailing list or open an issue at github.

Video Tutorials

API Reference