txie-93 / cgcnn

Crystal graph convolutional neural networks for predicting material properties.

txie-93/cgcnn Issues

I want to extract the structural features extracted by CGCNN and use them for other machine learning, and how should I achieve it?
Updated a month ago
struct = Structure.from_dict(entry["structure"]) # Pymatgen structure KeyError: 'structure'
Updated 5 months ago
Bulid the element vector
Updated 5 months ago1
How to understand output to generate crystal graphs without training model
Updated 6 months ago6
atom_init.json
Closed 6 years ago2
Data construction specifics
Updated a year ago2
MAE for predicting and training shear modulus and bulk modulus is very large
Closed a year ago3
Size mismatch when loading pre-trained models
Updated a year ago6
Questions about recreating a data set
Closed a year ago
Loading data issue with certain CIF files
Closed a year ago
Multiclass classification
Updated a year ago1
Atom features specifics
Closed 2 years ago
Problem with importing MPDataRetrieval
Closed 3 years ago1
Question about fetching Materials Project Data
Updated 3 years ago2
Could you please tell me why do you use one hot encode?
Updated 3 years ago
Add CIF module to be installed in the environment in README file
Updated 3 years ago2
How to understand the shape of "nbr_fea_idx" in the code
Updated 3 years ago2
The problem of using the Materials Project database and the Perovskite database
Updated 3 years ago3
On understanding the AtomInitializer class
Closed 3 years ago
The setting of hyperparameters to get the best performance
Updated 3 years ago2
What to do with negative values of Bulk Modulus and Shear Modulus?
Closed 3 years ago2
why the cgcnn model cannot predict graphene and diamond?
Updated 4 years ago3
CGCNN can't run on certain CIF files
Updated 4 years ago4
How to run CGCNN through Jupyter or Python interface
Updated 4 years ago4
Predict at atom level
Updated 4 years ago3
Description for Materials Project .csv files
Updated 4 years ago4
What does 'target' means in id_prop.csv??
Closed 4 years ago2
Description of crys_fea in model.py
Closed 4 years ago1
How to bind cgcnn for matminer?
Closed 5 years ago3
Issues with installation
Closed 5 years ago2
Question: How to make dataset?
Closed 5 years ago2
installation problem
Closed 5 years ago2
Issues about predication for example
Closed 5 years ago4
Error raised while testing the code in README
Closed 5 years ago7
About checkpoint.pth.tar
Closed 5 years ago2
Pytorch version
Closed 5 years ago1
Issue with path assertion for root_dir
Closed 5 years ago1
tensor size error
Closed 7 years ago1