vector-institute/

s2ef-15m

This dataset contains a collection of 3D atomistic datasets with force and energy labels gathered from a series of sources:

Open Catalyst Project OC20, OC22, ODAC23

Materials Project Trajectory Dataset (MPtrj) SPICE 1.1.4

	Dataset Structure




	


	Data Instances

For each instance, there is set of atomic numbers (input_ids), 3-D coordinates (coords), a set of forces per atom (forces), the total and formation energy per system… See the full description on the dataset page: https://huggingface.co/datasets/vector-institute/s2ef-15m.