Work

Supplement Number 1

Year: 2025

Type: article

Abstract: The electronic supporting material for this publi cation include further details on the implementation, different models and datasets, and additional results on benchmarks. The source code torch-pme and jax-pme packages are publicly available at https://github.com/lab-cosmo/torch-pme and https://github.com/lab-cosmo/jax-pme. Some results are compared with the generalized LODE descriptors introduced in previ- ous work by the authors, which have been computed using the featomic (formerly rascaline) package, available at https://github.com/metatensor/featomic.

Source: Figshare

DOI: 10.60893/figshare.jcp.28528478

Authors: Loche, Philip, Huguenin-Dumittan, Kevin, Honarmand, Melika, Xu, Qianjun, Rumiantsev, Egor, How, Wei Bin, Langer, Marcel, Ceriotti, Michele

Language: English

Topic: Machine Learning in Materials Science

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: green

OpenAlex ID: W6940371351

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