MLIPs Ontology

Version 1.0

Hernández, Daniel; Jung, Jong Hyun; Ikeda, Yuji; Ou, Yongliang; Kumar, Pranav; Schächtel, Tom; Liu, Wenchuan; Li, Xin; Zhang, Xi; Xu, Xiang; Zhu, Li-Fang; Körmann, Fritz; Staab, Steffen; Grabowski, Blazej, 2026, "MLIPs Ontology", https://doi.org/10.18419/DARUS-5948, DaRUS, V1

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Description	MLIPs Ontology: An Ontology for Machine Learning Interatomic Potentials More information can be found in the README.md.
Subject	Chemistry; Computer and Information Science
Keyword	Machine Learning, Materials Science, Molecular Dynamics Simulation, Density Functional Theory, Interatomic Potential, Ontology, Knowledge Graph
Related Publication	Is Supplement To: Hernández, D., Jung, J. H., Ikeda, Y., Ou, Y., Kumar, P., Schächtel, T., Liu, W., Li, X., Zhang, X., Xu, X., Zhu, L., Körmann, F., Staab, S., & Grabowski, B. (2026). An Ontology for Machine Learning Interatomic Potentials.arXiv: 2607.23219
Notes	Use persistent identifiers from Software Heritage ( ) to cite individual files or even lines of the source code.
License/Data Use Agreement	CC BY 4.0

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Citation Metadata

Persistent Identifier	doi:10.18419/DARUS-5948
Publication Date	2026-07-29
Title	MLIPs Ontology
Other Identifier	Software Heritage: swh:1:rel:c03983bdaebd1dc0d6d5cdd937ebbc83c75b2fd8;origin=https://github.com/danielhz/mlips-ontology;visit=swh:1:snp:f55980177175cd3558253853dc0dd323969a87b5
Author	https://ror.org/04vnq7t77https://orcid.org/0000-0002-7896-0875 https://ror.org/04vnq7t77https://orcid.org/0000-0002-2409-975X https://ror.org/04vnq7t77https://orcid.org/0000-0001-9176-3270 https://ror.org/04vnq7t77https://orcid.org/0000-0003-1486-1197 https://ror.org/04vnq7t77https://orcid.org/0000-0002-3661-5870 https://ror.org/04vnq7t77https://orcid.org/0009-0001-4894-0195 https://ror.org/04vnq7t77https://orcid.org/0009-0009-9043-2491 https://ror.org/04vnq7t77https://orcid.org/0009-0003-3860-8388 https://ror.org/04vnq7t77https://orcid.org/0000-0003-0319-8203 https://ror.org/04vnq7t77https://orcid.org/0000-0002-4399-0580 https://ror.org/04vnq7t77https://orcid.org/0000-0003-2740-8172 https://ror.org/04tsk2644https://orcid.org/0000-0003-3050-6291 https://ror.org/04vnq7t77https://orcid.org/0000-0002-0780-4154 https://ror.org/04vnq7t77https://orcid.org/0000-0003-4281-5665
Point of Contact	Use email button above to contact. Hernández, Daniel (University of Stuttgart)
Description	MLIPs Ontology: An Ontology for Machine Learning Interatomic Potentials More information can be found in the README.md.
Subject	Chemistry; Computer and Information Science
Keyword	Machine Learning http://www.wikidata.org/entity/Q2539 (Wikidata) https://www.wikidata.org Materials Science http://www.wikidata.org/entity/Q228736 (Wikidata) https://www.wikidata.org Molecular Dynamics Simulation http://www.wikidata.org/entity/Q901663 (Wikidata) https://www.wikidata.org Density Functional Theory http://www.wikidata.org/entity/Q1048589 (Wikidata) https://www.wikidata.org Interatomic Potential http://www.wikidata.org/entity/Q3399989 (Wikidata) https://www.wikidata.org Ontology http://www.wikidata.org/entity/Q324254 (Wikidata) https://www.wikidata.org Knowledge Graph http://www.wikidata.org/entity/Q33002955 (Wikidata) https://www.wikidata.org
Topic Classification	Materials Science (DFGFO) https://w3id.org/dfgfo/2024/432 Computer Science (DFGFO) https://w3id.org/dfgfo/2024/443 Theoretical Chemistry (DFGFO) https://w3id.org/dfgfo/2024/317 Condensed Matter Physics (DFGFO) https://w3id.org/dfgfo/2024/321
Related Publication	Is Supplement To: Hernández, D., Jung, J. H., Ikeda, Y., Ou, Y., Kumar, P., Schächtel, T., Liu, W., Li, X., Zhang, X., Xu, X., Zhu, L., Körmann, F., Staab, S., & Grabowski, B. (2026). An Ontology for Machine Learning Interatomic Potentials. arXiv 2607.23219 https://doi.org/10.48550/arXiv.2607.23219
Notes	Use persistent identifiers from Software Heritage ( ) to cite individual files or even lines of the source code.
Language	English
Project	Meta-Learned Machine-Learning Interatomic Potentials for Ab initio Engineering of Chemical and Microstructural Complexity (Meta-LEARN) META-LEARN 54914562
Funding Information	European Commission: META-LEARN: info:eu-repo/grantAgreement/EC/HE/101200433
Depositor	Hernández, Daniel
Deposit Date	2026-05-04

Software Metadata (CodeMeta v2.0)

Software Version	0.1.2
Development Status	Active
Code Repository	https://github.com/danielhz/mlips-ontology
Application Category	Ontology
Programming Language	OWL

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Curation Status History

Status	Date	Assigner
	2026-07-29 05:26:28	Daniel Hernandez
In Review by FoKUS	2026-07-28 17:14:30	Dataverse Admin
Waiting for Feedback from Author	2026-07-28 13:18:25	Florian Fritze
In Review by FoKUS	2026-07-28 12:22:31	Dataverse Admin
Waiting for Feedback from Author	2026-07-27 11:54:44	Florian Fritze
In Review by FoKUS	2026-07-26 07:54:00	Dataverse Admin

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