cgcnn
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txie-93
Crystal graph convolutional neural networks for predicting material properties.
Hi, ### When I try to load pre-trained models to test predict.py, I was noticed as follows: python predict.py pre-trained/final-energy-per-atom.pth.tar mp/ => loading model params 'pre-trained/final-energy-per-atom.pth.tar' => loaded model params...
Hi, Thank you for your great work! I am trying to fetch the data from the Materials Project database based on the mp-ids that you provided. I am wondering if...
Hello, Covalent radius, Electron affinity, Atomic volume and Electronegativity are properties you used. Why don't you just use the value?
Traceback (most recent call last): File "./main.py", line 22, in from cgcnn.data import CIFData File "cgcnn/data.py", line 19, in from CifFile import ReadCif ModuleNotFoundError: No module named 'CifFile' https://github.com/txie-93/cgcnn/blob/master/README.md
I couldn't understand "the indices of M neighbors of each atom" Could you give me a simple example about the matrix of "nbr_fea_idx". Thank you!
Hello~ Thanks for your great work! I am a computer science student, so I am not familiar with the use of material databases. After I read your `data.py` code, I...
Hi Tian: I have tried to reproduce your result like "MAE_model = 0.039" using your dataset. > The best MAE’s we achieved with Eq. 4 and Eq. 5 are 0.136...
Hello, Thanks for your awesome work! I was wondering if you could provide more details regarding the data construction with the materials project API. Specifically, 1. Which keys were queried...
I have trained cgcnn model by using material-project ids in "cgcnn/data/material-data/mp-ids-46744.csv" and I have tested the model to predict "energy_per_atom"(target value of materials in material-project) of the "graphene" and "diamond"....
Hello, Great work with the project. I have been using CGCNN for perovskites, with the CIF files taken from ICSD database. However, I found out that it only works with...
