The CHILI-3K dataset is a medium-scale graph dataset (with overall >6M nodes, >49M edges) of mono-metallic oxide nanomaterials generated from 12 selected crystal types. This dataset has a narrow chemical scope focused on an interesting part of chemical space with a lot of active research.
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The CHILI-100K dataset is a large-scale graph dataset (with overall >183M nodes, >1.2B edges) of nanomaterials generated from experimentally determined crystal structures. The crystal structures used in CHILI-100K are obtained from a curated subset from the Crystallography Open Database (COD) and has a broad chemical scope covering database entries for 68 metals and 11 non-metals.
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