Thermal conductivity predictions with foundation atomistic models

Advances in machine learning have led to the development of foundation models for atomistic materials chemistry, enabling quantum-accurate descriptions of interatomic forces across diverse compounds at reduced computational cost. Hitherto, these models have been benchmarked relying on descriptors based on atoms' interaction energies or harmonic vibrations; their accuracy and efficiency in predicting observable and technologically relevant heat-conduction properties remains unknown. Here, we introduce a framework that leverages foundation models and the Wigner formulation of heat transport to overcome the major bottlenecks of current methods for designing heat-management materials: high cost, limited transferability, or lack of physics awareness. We present the standards needed to achieve first-principles accuracy in conductivity predictions through model's fine-tuning, discussing benchmark metrics and precision/cost trade-offs. We apply our framework to a database of solids with diverse compositions and structures, demonstrating its potential to discover materials for next-gen technologies ranging from thermal insulation to neuromorphic computing.

Identifier
Source https://archive.materialscloud.org/record/2024.171
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:2420
Provenance
Creator Póta, Balázs; Ahlawat, Paramvir; Csányi, Gábor; Simoncelli, Michele
Publisher Materials Cloud
Publication Year 2024
Rights info:eu-repo/semantics/openAccess; Academic Software Licence ("ASL") https://github.com/MPA2suite/autoWTE/blob/main/LICENSE
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type Dataset
Discipline Materials Science and Engineering