StructureDataset provides named sampling of domain and codomain

usnistgov / jarvis

JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ https://www.youtube.com/watch?v=2-XHeC8gbeY

https://pages.nist.gov/jarvis/

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StructureDataset provides named sampling of domain and codomain #261

Closed pmiam closed 1 year ago

pmiam commented 2 years ago

Small adjustment to StructureDataset and its collation and batch functions to help resolve some TODO items in ALIGNN train.py.

Addressing both line-graph and non-line-graph dataset varieties.