molSimplify A toolkit for automating discovery in inorganic chemistry

molSimplify : A toolkit for automating discovery in inorganic chemistry

© 2016 Wiley Periodicals, Inc.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 37(2016), 22 vom: 15. Aug., Seite 2106-17
1. Verfasser: Ioannidis, Efthymios I (VerfasserIn)
Weitere Verfasser: Gani, Terry Z H, Kulik, Heather J
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2016
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Research Support, U.S. Gov't, Non-P.H.S. Journal Article chemical discovery first-principles simulation high-throughput screening python structure generation
Beschreibung
Zusammenfassung:© 2016 Wiley Periodicals, Inc.
We present an automated, open source toolkit for the first-principles screening and discovery of new inorganic molecules and intermolecular complexes. Challenges remain in the automatic generation of candidate inorganic molecule structures due to the high variability in coordination and bonding, which we overcome through a divide-and-conquer tactic that flexibly combines force-field preoptimization of organic fragments with alignment to first-principles-trained metal-ligand distances. Exploration of chemical space is enabled through random generation of ligands and intermolecular complexes from large chemical databases. We validate the generated structures with the root mean squared (RMS) gradients evaluated from density functional theory (DFT), which are around 0.02 Ha/au across a large 150 molecule test set. Comparison of molSimplify results to full optimization with the universal force field reveals that RMS DFT gradients are improved by 40%. Seamless generation of input files, preparation and execution of electronic structure calculations, and post-processing for each generated structure aids interpretation of underlying chemical and energetic trends. © 2016 Wiley Periodicals, Inc
Beschreibung:Date Completed 19.07.2018
Date Revised 19.07.2018
published: Print-Electronic
Citation Status PubMed-not-MEDLINE
ISSN:1096-987X
DOI:10.1002/jcc.24437