Omkar2118/datasets huggingface dataset:
CHILI-3K

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.

Introducing paper: CHILI: Chemically-Informed Large-scale Inorganic Nanomaterials Dataset for Advancing Graph Machine Learning
CHILI-100K

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.

Introducing paper: CHILI: Chemically-Informed Large-scale Inorganic Nanomaterials Dataset for Advancing Graph Machine Learning