Auto-QChem
Auto-QChem is an automatic, high-throughput and end-to-end DFT calculation workflow that computes chemical descriptors for organic molecules. Tailored toward users without extensive programming experience, Auto-QChem has facilitated more than 38 000 DFT calculations for 17 000 molecules as of January 2022. Starting from string representations of molecules, Auto-QChem automatically (a) generates conformational ensembles, (b) submits and manages DFT calculations on a high-performance computing (HPC) cluster, (c) extracts production-ready features that are suitable for statistical analysis and machine learning model development, and (d) stores resulting calculations in a cloud-hosted and web-accessible database
Publications
Publication:
Żurański, A.M.; Wang, J.Y.; Shields, B.J.; Doyle, A.G. Auto-QChem: an automated workflow for the generation and storage of DFT calculations for organic molecules. React. Chem. Engin. 2022, 7, 1276-1284 doi.org/10.1039/D2RE00030J