cgcnn
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txie-93
Crystal graph convolutional neural networks for predicting material properties.
I'm able to run CGCNN on a command line interface (PowerShell) through Anaconda, but I'm curious if you have suggestions for using it with an IDE.
Hello, Thank you so much for this project, very interesting! I am trying to use this package to do a regression prediction to the atom level instead of predicting a...
Hi Tian, Trying to figure out what each of the mp-ids-*.csv files correspond to. > After removing ill-converged crystals, the full database has 46744 materials covering 87 elements, 7 lattice...
Good morning! I was wondering if there is an easy way to generate the crystal graphs for visualization with this code. While I would like to train a model later,...
Hi, Would any of the developers be interested in making cgcnn pip-installable (instead of conda) and publishing CGCNN to PyPi (.e.g, `pip install cgcnn`)? I ask because: - many people...
 Sorry to disturb you, I wonder that when i build the file `atom_init.json`, i notice that every element key-value pair have so much value. If i need to fill...
Thank you for making this tool! I am running into an issue when I run `python main.py --task classification`: ``` /Users/gianmarcoterrones/opt/anaconda3/envs/cgcnn/lib/python3.11/site-packages/pymatgen/io/cif.py:1134: UserWarning: Issues encountered while parsing CIF: Some fractional coordinates...
when i want to run make_cifs.py it will have the errors. how to solve it import os import json from pymatgen.core import Structure # ------Settings------# struct_json_path = "qmof.json" # path...
Your work is extremely classic and outstanding, becoming a cornerstone in the field. Your code is well-structured and complete. However, you have not made the processed data public, making it...
