Comments (2)
I used the mendeleev package to generate the atom initialization vectors. You can find the definitions for each atom property from their website. The definitions in the table S2 come from an older version.
Actually, the atom initialization vectors are not so important when data size is large (Fig. S3), but they can be helpful when you only have ~10^3 data points. Feel free to experiment your own atom initialization vectors.
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Hi, which version of the mendeleev package you have used to create the features.
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Related Issues (20)
- Description for Materials Project .csv files HOT 4
- Predict at atom level HOT 3
- why the cgcnn model cannot predict graphene and diamond? HOT 3
- The setting of hyperparameters to get the best performance HOT 2
- Data construction specifics HOT 2
- On understanding the AtomInitializer class
- The problem of using the Materials Project database and the Perovskite database HOT 3
- Add CIF module to be installed in the environment in README file HOT 2
- How to understand the shape of "nbr_fea_idx" in the code HOT 2
- Could you please tell me why do you use one hot encode?
- Question about fetching Materials Project Data HOT 2
- Problem with importing MPDataRetrieval HOT 1
- Size mismatch when loading pre-trained models HOT 6
- Atom features specifics
- Loading data issue with certain CIF files
- Multiclass classification HOT 1
- Bulid the element vector HOT 1
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- MAE for predicting and training shear modulus and bulk modulus is very large HOT 3
- struct = Structure.from_dict(entry["structure"]) # Pymatgen structure KeyError: 'structure'
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