Pith. sign in

REVIEW

Not yet reviewed by Pith; the record is open.

This paper has not been read by Pith yet. Machine review is queued; the pith claim, tier, and objections will appear here once it completes.

SPECIMEN: schema-true, not a live event

T0 review · schema-true

One-sentence machine reading of the paper's core claim.

pith:XXXXXXXX · record.json · timestamp

arxiv 1905.12098 v2 pith:SQVEH24Z submitted 2019-05-28 physics.comp-ph

Transferable and extensible machine learning derived atomic charges for modeling hybrid nanoporous materials

classification physics.comp-ph
keywords chargesaccuracychargeddeclearningmachinematerialsmethod
verification ladder T0 review T1 audit T2 compute T3 formal T4 reserved
0 comments
read the original abstract

Nanoporous materials have attracted significant interest as an emerging platform for adsorption-related applications. The high-throughput computational screening became a standard technique to access the performance of thousands of candidates, but its accuracy is highly dependent on a partial charge assignment method. In this study, we propose a machine learning model that can reconcile the benefits of two main approaches-the high accuracy of density-derived electrostatic and chemical charge (DDEC) method and the scalability of charge equilibration (Qeq) method. The mean absolute deviation of predicted partial charges from the original DDEC counterparts archive an excellent level of 0.01e. The model, initially designed for metal-organic frameworks, is also capable of assigning charges to another class of nanoporous materials, covalent organic frameworks, with acceptable accuracy. Adsorption properties of carbon dioxide, calculated by means of machine learning derived charges, are consistent with the reference data obtained with DDEC charges.

discussion (0)

Sign in with ORCID, Apple, or X to comment. Anyone can read and Pith papers without signing in.