AQME: Automated quantum mechanical environments for researchers and educators

AQME, automated quantum mechanical environments, is a free and open-source Python package for the rapid deployment of workflows using cheminformatics chemistry. AQME integrate tasks performed across multiple computational chemistry packages data formats, preserving all protocols, data, metadata machine human users to access reuse. has modular structure independent modules that can be implemented in any sequence, allowing use or only desired parts program. The code been developed researchers with basic familiarity programming language. CSEARCH module interfaces molecular mechanics semi-empirical QM (SQM) conformer generation tools (e.g., RDKit Conformer–Rotamer Ensemble Sampling Tool, CREST) starting from various initial formats. CMIN enables geometry refinement SQM neural network potentials, such as ANI. QPREP programs, Gaussian, ORCA, PySCF. QCORR processes results, storing structural, energetic, property while also enabling error handling (i.e., convergence errors, wrong number imaginary frequencies, isomerization, etc.) job resubmission. QDESCP provides easy ensemble-averaged descriptors computed properties, NMR spectra. Overall, automated, transparent, reproducible produce, analyze archive results. SMILES inputs used, many aspects tedious manipulation avoided. Installation execution on Windows, macOS, Linux platforms have tested, support through Jupyter Notebooks, command line, submission Slurm) scripts. Examples pre-configured are available hands-on video tutorials illustrate their use. This article categorized under: Data Science > Chemoinformatics Computer Algorithms Programming Software Quantum Chemistry