train from graphs : labels.json #177
Replies: 4 comments 2 replies
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can you be more specific about
what issues are you hitting?
struct_data = StructureData(
structures=structures,
energies=your_energies,
forces=your_forces,
stresses=your_stresses,
magmoms=your_magmoms,
)
make_graphs(struct_data) should give you the |
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I get then: Traceback (most recent call last): |
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It seems, there is a problem in make_graphs.py related to mp_id variable that is not present in data converted from vasp. Problems start from "for idx, (mp_id, graph_id) in enumerate(data.keys):". In fact, enumerate(data.keys)=[0 1 ...] There is no space for mp_id... |
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Dear CHGNet users! Training Chgnet using graphs (via Graph Data) implies the presence of a labels.json file. As far as I understand, this file contains energies, forces,... for each graph. How to create graphs from VASP data is well explained in fine_tuning.ipynb. It is unclear how to create labels.json. I tried to use as labels.json a JSON file created when converting vasp data, but this was wrong, of cause. File make_graphs.py I also have investigated, but everything there is optimized for data downloaded from the MaterialsProject. Can you please add instructions (or an example) to the fine-tuning.ipynb on how to create a labels.json file that is compatible with the graphs generated from the vasp dataset? Thank You in advance.
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