2026-06-16T21:21:45Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:1294 2022-03-24T15:00:55Z openaire_data community-mcarchive

Nigam, Jigyasa Pozdnyakov, Sergey Fraux, Guillaume Ceriotti, Michele Nigam, Jigyasa Pozdnyakov, Sergey Fraux, Guillaume Ceriotti, Michele 2022-03-24 Data-driven schemes that associate molecular and crystal structures with their microscopic properties share the need for a concise, effective description of the arrangement of their atomic constituents. Many types of models rely on descriptions of atom-centered environments, that are associated with an atomic property or with an atomic contribution to an extensive macroscopic quantity. Frameworks in this class can be understood in terms of atom-centered density correlations (ACDC), that are used as a basis for a body-ordered, symmetry-adapted expansion of the targets. Several other schemes, that gather information on the relationship between neighboring atoms using "message-passing" ideas, cannot be directly mapped to correlations centered around a single atom. We generalize the ACDC framework to include multi-centered information, generating representations that provide a complete linear basis to regress symmetric functions of atomic coordinates, and provides a coherent foundation to systematize our understanding of both atom-centered and message-passing, invariant and equivariant machine-learning schemes. This record contains the data and code required to reproduce the results from the corresponding paper, computing message-passing inspired machine learning features built on top of density correlation. The data used in this article is a subset of other existing datasets, which can be found online: - methane dataset: https://archive.materialscloud.org/record/2020.105 - NaCl dataset: https://github.com/dilkins/TENSOAP/tree/ea671154b3642b4ec879a4292a4dd4399ddbdea6/example/random_nacl - QM7 and QM9 with dipole moments: https://archive.materialscloud.org/record/2020.56 chemical/x-xyz application/zip chemical/x-xyz application/zip chemical/x-xyz application/octet-stream chemical/x-xyz application/octet-stream application/zip text/markdown https://doi.org/10.24435/materialscloud:3f-g3 oai:materialscloud.org:1294 mcid:2022.44 eng Materials Cloud https://doi.org/10.1063/5.0087042 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:z5-ck info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode machine learning message passing reproducibility MARVEL/DD2 PASC Unified theory of atom-centered representations and message-passing machine-learning schemes info:eu-repo/semantics/other