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txie-93
/
cgcnn
Crystal graph convolutional neural networks for predicting material properties.
MIT License
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struct = Structure.from_dict(entry["structure"]) # Pymatgen structure KeyError: 'structure'
#44
xiaowangfeng
opened
3 months ago
0
MAE for predicting and training shear modulus and bulk modulus is very large
#43
liaokkkkk
closed
10 months ago
3
Questions about recreating a data set
#42
liaokkkkk
closed
10 months ago
0
Bulid the element vector
#41
Aiartanis
opened
11 months ago
1
Multiclass classification
#40
gianmarco-terrones
opened
1 year ago
1
Loading data issue with certain CIF files
#39
ghost
closed
1 year ago
0
Atom features specifics
#38
maoyangou147
closed
2 years ago
0
Size mismatch when loading pre-trained models
#37
Rich2333
opened
2 years ago
6
Problem with importing MPDataRetrieval
#36
ZahraGhSh
closed
2 years ago
1
Question about fetching Materials Project Data
#35
shuix007
opened
2 years ago
2
Could you please tell me why do you use one hot encode?
#34
A-zhudong
opened
2 years ago
0
How to understand the shape of "nbr_fea_idx" in the code
#33
Powerd0g
opened
2 years ago
2
Add CIF module to be installed in the environment in README file
#32
mairagatti
opened
2 years ago
2
The problem of using the Materials Project database and the Perovskite database
#31
yuyouyu32
opened
2 years ago
3
On understanding the AtomInitializer class
#30
tnnandi
closed
2 years ago
0
Data construction specifics
#29
MichaelHopwood
opened
3 years ago
2
The setting of hyperparameters to get the best performance
#28
A-zhudong
opened
3 years ago
2
why the cgcnn model cannot predict graphene and diamond?
#27
Amadeus-System
opened
3 years ago
3
Predict at atom level
#26
ma763
opened
3 years ago
3
Description for Materials Project .csv files
#25
sgbaird
opened
3 years ago
4
What does 'target' means in id_prop.csv??
#24
Amadeus-System
closed
3 years ago
2
Description of crys_fea in model.py
#23
sgbaird
closed
3 years ago
1
How to run CGCNN through Jupyter or Python interface
#22
sgbaird
opened
3 years ago
4
How to understand output to generate crystal graphs without training model
#21
vmeschke
opened
3 years ago
6
CGCNN can't run on certain CIF files
#20
noortitan
opened
4 years ago
4
What to do with negative values of Bulk Modulus and Shear Modulus?
#19
ysharshit
closed
3 years ago
2
Add support for Pymatgen StructureGraph with different local_env strategies
#18
Andrew-S-Rosen
closed
3 years ago
13
Add support for Pymatgen StructureGraph with different local_env strategies
#17
Andrew-S-Rosen
closed
4 years ago
1
[RFC] Zero padding can be removed using torch-scatter
#16
CompRhys
closed
4 years ago
1
Question: How to make dataset?
#15
motonuko
closed
4 years ago
2
installation problem
#14
shaziaj
closed
4 years ago
2
Issues about predication for example
#13
yanweiqi123
closed
4 years ago
4
How to bind cgcnn for matminer?
#12
mm04926412
closed
5 years ago
3
Bug fix
#11
TanyaAdams1
closed
5 years ago
0
Bug fix for predict.py
#10
TanyaAdams1
closed
5 years ago
1
Error raised while testing the code in README
#9
Cloudac7
closed
5 years ago
7
About checkpoint.pth.tar
#8
tolatolatop
closed
5 years ago
2
Compatibility update for PyTorch API v1.0
#7
TanyaAdams1
closed
5 years ago
5
Issue with path assertion for root_dir
#6
daybl
closed
5 years ago
1
Issues with installation
#5
pgg1610
closed
4 years ago
2
Adding a pip install?
#4
ardunn
opened
5 years ago
0
Pytorch version
#3
ardunn
closed
5 years ago
1
atom_init.json
#2
felentovic
closed
5 years ago
2
tensor size error
#1
JianshuJie
closed
6 years ago
1