Efficient and universal characterization of atomic structures through a topological graph order parameter
Abstract A graph-based order parameter, based on the topology of the graph itself, is introduced for the characterization of atomistic structures. The order parameter is universal to any material/chemical system and is transferable to all structural geometries. Four sets of data are used to validate...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2022-03-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-022-00717-7 |
| _version_ | 1828488983091347456 |
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| author | James Chapman Nir Goldman Brandon C. Wood |
| author_facet | James Chapman Nir Goldman Brandon C. Wood |
| author_sort | James Chapman |
| collection | DOAJ |
| description | Abstract A graph-based order parameter, based on the topology of the graph itself, is introduced for the characterization of atomistic structures. The order parameter is universal to any material/chemical system and is transferable to all structural geometries. Four sets of data are used to validate both the generalizability and accuracy of the algorithm: (1) liquid lithium configurations spanning up to 300 GPa, (2) condensed phases of carbon along with nanotubes and buckyballs at ambient and high temperature, (3) a diverse set of aluminum configurations including surfaces, compressed and expanded lattices, point defects, grain boundaries, liquids, nanoparticles, all at nonzero temperatures, and (4) eleven niobium oxide crystal phases generated with ab initio molecular dynamics. We compare our proposed method to existing, state-of-the-art methods for the cases of aluminum and niobium oxide. Our order parameter uniquely classifies every configuration and outperforms all studied existing methods, opening the door for its use in a multitude of complex application spaces that can require fine structure-level characterization of atomistic graphs. |
| first_indexed | 2024-12-11T10:18:24Z |
| format | Article |
| id | doaj.art-e898ec8bea7e4d5b9ca70ab2b43511cc |
| institution | Directory Open Access Journal |
| issn | 2057-3960 |
| language | English |
| last_indexed | 2024-12-11T10:18:24Z |
| publishDate | 2022-03-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | npj Computational Materials |
| spelling | doaj.art-e898ec8bea7e4d5b9ca70ab2b43511cc2022-12-22T01:11:34ZengNature Portfolionpj Computational Materials2057-39602022-03-018111210.1038/s41524-022-00717-7Efficient and universal characterization of atomic structures through a topological graph order parameterJames Chapman0Nir Goldman1Brandon C. Wood2Physical and Life Sciences Directorate, Lawrence Livermore National LaboratoryPhysical and Life Sciences Directorate, Lawrence Livermore National LaboratoryPhysical and Life Sciences Directorate, Lawrence Livermore National LaboratoryAbstract A graph-based order parameter, based on the topology of the graph itself, is introduced for the characterization of atomistic structures. The order parameter is universal to any material/chemical system and is transferable to all structural geometries. Four sets of data are used to validate both the generalizability and accuracy of the algorithm: (1) liquid lithium configurations spanning up to 300 GPa, (2) condensed phases of carbon along with nanotubes and buckyballs at ambient and high temperature, (3) a diverse set of aluminum configurations including surfaces, compressed and expanded lattices, point defects, grain boundaries, liquids, nanoparticles, all at nonzero temperatures, and (4) eleven niobium oxide crystal phases generated with ab initio molecular dynamics. We compare our proposed method to existing, state-of-the-art methods for the cases of aluminum and niobium oxide. Our order parameter uniquely classifies every configuration and outperforms all studied existing methods, opening the door for its use in a multitude of complex application spaces that can require fine structure-level characterization of atomistic graphs.https://doi.org/10.1038/s41524-022-00717-7 |
| spellingShingle | James Chapman Nir Goldman Brandon C. Wood Efficient and universal characterization of atomic structures through a topological graph order parameter npj Computational Materials |
| title | Efficient and universal characterization of atomic structures through a topological graph order parameter |
| title_full | Efficient and universal characterization of atomic structures through a topological graph order parameter |
| title_fullStr | Efficient and universal characterization of atomic structures through a topological graph order parameter |
| title_full_unstemmed | Efficient and universal characterization of atomic structures through a topological graph order parameter |
| title_short | Efficient and universal characterization of atomic structures through a topological graph order parameter |
| title_sort | efficient and universal characterization of atomic structures through a topological graph order parameter |
| url | https://doi.org/10.1038/s41524-022-00717-7 |
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