noshou/

iq_train_set

	I(q)@L=50 Database




	


	Parameters




	

Parameter Value

energy 12 500 eV

qMin 0 angstrom^-1

qMax 0.5 angstrom^-1

step 0.01 angstrom^-1

Q 51 points

lMax 50

	Files




	

File Size Description

I(q)@L=50.h5 ~66 GB HDF5 database of I(q) curves and molecular data

iq_train_set-ENCODING.sqlite3 ~860 MB Encoding index: maps every molecule to its atom count and VOCAB indices, so the data pipeline never needs to scan the 66 GB HDF5 file… See the full description on the dataset page: https://huggingface.co/datasets/noshou/iq_train_set.