Reducing overprediction of molecular crystal structures via threshold clustering.
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| Title: | Reducing overprediction of molecular crystal structures via threshold clustering. |
|---|---|
| Authors: | Butler, Patrick W. V.1, Day, Graeme M.1 g.m.day@soton.ac.uk |
| Source: | Proceedings of the National Academy of Sciences of the United States of America. 6/6/2023, Vol. 120 Issue 23, p1-8. 21p. |
| Subjects: | Molecular crystals, Crystal structure, Molecular structure, Molecules, Activation energy |
| Abstract: | Crystal structure prediction is becoming an increasingly valuable tool for assessing polymorphism of crystalline molecular compounds, yet invariably, it overpredicts the number of polymorphs. One of the causes for this overprediction is in neglecting the coalescence of potential energy minima, separated by relatively small energy barriers, into a single basin at finite temperature. Considering this, we demonstrate a method underpinned by the threshold algorithm for clustering potential energy minima into basins, thereby identifying kinetically stable polymorphs and reducing overprediction. [ABSTRACT FROM AUTHOR] |
| Copyright of Proceedings of the National Academy of Sciences of the United States of America is the property of National Academy of Sciences and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 164319757 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Reducing overprediction of molecular crystal structures via threshold clustering. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Butler%2C+Patrick+W%2E+V%2E%22">Butler, Patrick W. V.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Day%2C+Graeme+M%2E%22">Day, Graeme M.</searchLink><relatesTo>1</relatesTo><i> g.m.day@soton.ac.uk</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Proceedings+of+the+National+Academy+of+Sciences+of+the+United+States+of+America%22">Proceedings of the National Academy of Sciences of the United States of America</searchLink>. 6/6/2023, Vol. 120 Issue 23, p1-8. 21p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Molecular+crystals%22">Molecular crystals</searchLink><br /><searchLink fieldCode="DE" term="%22Crystal+structure%22">Crystal structure</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+structure%22">Molecular structure</searchLink><br /><searchLink fieldCode="DE" term="%22Molecules%22">Molecules</searchLink><br /><searchLink fieldCode="DE" term="%22Activation+energy%22">Activation energy</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Crystal structure prediction is becoming an increasingly valuable tool for assessing polymorphism of crystalline molecular compounds, yet invariably, it overpredicts the number of polymorphs. One of the causes for this overprediction is in neglecting the coalescence of potential energy minima, separated by relatively small energy barriers, into a single basin at finite temperature. Considering this, we demonstrate a method underpinned by the threshold algorithm for clustering potential energy minima into basins, thereby identifying kinetically stable polymorphs and reducing overprediction. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Proceedings of the National Academy of Sciences of the United States of America is the property of National Academy of Sciences and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
| PLink | https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=egs&AN=164319757 |
| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1073/pnas.2300516120 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 21 StartPage: 1 Subjects: – SubjectFull: Molecular crystals Type: general – SubjectFull: Crystal structure Type: general – SubjectFull: Molecular structure Type: general – SubjectFull: Molecules Type: general – SubjectFull: Activation energy Type: general Titles: – TitleFull: Reducing overprediction of molecular crystal structures via threshold clustering. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Butler, Patrick W. V. – PersonEntity: Name: NameFull: Day, Graeme M. IsPartOfRelationships: – BibEntity: Dates: – D: 06 M: 06 Text: 6/6/2023 Type: published Y: 2023 Identifiers: – Type: issn-print Value: 00278424 Numbering: – Type: volume Value: 120 – Type: issue Value: 23 Titles: – TitleFull: Proceedings of the National Academy of Sciences of the United States of America Type: main |
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