Proposed definition of crystal substructure and substructural similarity
There is a clear need for a practical and mathematically rigorous description of local structure in inorganic compounds so that structures and chemistries can be easily compared across large data sets. Here a method for decomposing crystal structures into substructures is given, and a similarity fun...
| Main Authors: | , , |
|---|---|
| Other Authors: | |
| Format: | Article |
| Language: | English |
| Published: |
American Physical Society
2014
|
| Online Access: | http://hdl.handle.net/1721.1/88674 https://orcid.org/0000-0002-7737-1278 |
| _version_ | 1826196653126713344 |
|---|---|
| author | Yang, Lusann Ceder, Gerbrand Dacek, Stephen Thomas |
| author2 | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Materials Science and Engineering Yang, Lusann Ceder, Gerbrand Dacek, Stephen Thomas |
| author_sort | Yang, Lusann |
| collection | MIT |
| description | There is a clear need for a practical and mathematically rigorous description of local structure in inorganic compounds so that structures and chemistries can be easily compared across large data sets. Here a method for decomposing crystal structures into substructures is given, and a similarity function between those substructures is defined. The similarity function is based on both geometric and chemical similarity. This construction allows for large-scale data mining of substructural properties, and the analysis of substructures and void spaces within crystal structures. The method is validated via the prediction of Li-ion intercalation sites for the oxides. Tested on databases of known Li-ion-containing oxides, the method reproduces all Li-ion sites in an oxide with a maximum of 4 incorrect guesses 80% of the time. |
| first_indexed | 2024-09-23T10:32:38Z |
| format | Article |
| id | mit-1721.1/88674 |
| institution | Massachusetts Institute of Technology |
| language | English |
| last_indexed | 2024-09-23T10:32:38Z |
| publishDate | 2014 |
| publisher | American Physical Society |
| record_format | dspace |
| spelling | mit-1721.1/886742022-09-30T21:37:25Z Proposed definition of crystal substructure and substructural similarity Yang, Lusann Ceder, Gerbrand Dacek, Stephen Thomas Massachusetts Institute of Technology. Department of Materials Science and Engineering Yang, Lusann Dacek, Stephen Thomas Ceder, Gerbrand There is a clear need for a practical and mathematically rigorous description of local structure in inorganic compounds so that structures and chemistries can be easily compared across large data sets. Here a method for decomposing crystal structures into substructures is given, and a similarity function between those substructures is defined. The similarity function is based on both geometric and chemical similarity. This construction allows for large-scale data mining of substructural properties, and the analysis of substructures and void spaces within crystal structures. The method is validated via the prediction of Li-ion intercalation sites for the oxides. Tested on databases of known Li-ion-containing oxides, the method reproduces all Li-ion sites in an oxide with a maximum of 4 incorrect guesses 80% of the time. National Science Foundation (U.S.) (SI2-SSI Collaborative Research program Award OCI-1147503) United States. Dept. of Energy. Office of Basic Energy Sciences (Grant EDCBEE) 2014-08-11T17:53:13Z 2014-08-11T17:53:13Z 2014-08 2014-07 2014-08-05T22:00:02Z Article http://purl.org/eprint/type/JournalArticle 1098-0121 1550-235X http://hdl.handle.net/1721.1/88674 Yang, Lusann, Stephen Dacek, and Gerbrand Ceder. “Proposed definition of crystal substructure and substructural similarity.” Physical Review B 90, no. 5 (August 2014). © 2014 American Physical Society https://orcid.org/0000-0002-7737-1278 en http://dx.doi.org/10.1103/PhysRevB.90.054102 Physical Review B Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. American Physical Society application/pdf American Physical Society American Physical Society |
| spellingShingle | Yang, Lusann Ceder, Gerbrand Dacek, Stephen Thomas Proposed definition of crystal substructure and substructural similarity |
| title | Proposed definition of crystal substructure and substructural similarity |
| title_full | Proposed definition of crystal substructure and substructural similarity |
| title_fullStr | Proposed definition of crystal substructure and substructural similarity |
| title_full_unstemmed | Proposed definition of crystal substructure and substructural similarity |
| title_short | Proposed definition of crystal substructure and substructural similarity |
| title_sort | proposed definition of crystal substructure and substructural similarity |
| url | http://hdl.handle.net/1721.1/88674 https://orcid.org/0000-0002-7737-1278 |
| work_keys_str_mv | AT yanglusann proposeddefinitionofcrystalsubstructureandsubstructuralsimilarity AT cedergerbrand proposeddefinitionofcrystalsubstructureandsubstructuralsimilarity AT dacekstephenthomas proposeddefinitionofcrystalsubstructureandsubstructuralsimilarity |