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materialsvirtuallab / m3gnet

Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.
BSD 3-Clause "New" or "Revised" License
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a suggestion to change predict_structure function name of m3gNet to predict_energy #55

Open usccolumbia opened 1 year ago

usccolumbia commented 1 year ago

from m3gnet.models import M3GNet m3gnet_e_form = M3GNet.load() m3gnet_e_form.predict_structure(struc)

In the current m3gNet, we call the predict_structure function to calculate energy, which is very confusing. You should really name the function as predict_energy(), instead of predict_structure(), isn't it?

shyuep commented 1 year ago

Thanks for the feedback. We will certainly make that change but we will do so in the new DGL version that is slated to replace this version. This TF version will be deprecated soon.