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Graphs of Materials Project 20190401

posted on 2019-12-12, 17:27 authored by Chi ChenChi Chen
The `` data set contains 133420 graph-target pairs for structures materials project used to train the latest megnet formation energy models.

The whole data is a list with each item being a dictionary. The keys for the dictionary are
- "material_id": the material id in materials project
- "graph": the graph dictionary computed with megnet, cutoff radius is 5 A
- "formation_energy_per_atom": the formation energy per atom (eV/atom)
- "structure": cif string of the structure

The `` contains a list of length 12179, where each item is a dictionary with the following keys
- "material_id"
- "graph"
- "K": bulk modulus
- "G": shear modulus