txie-93 cgcnn issues - Githubissues

txie-93 / cgcnn

Crystal graph convolutional neural networks for predicting material properties.

MIT License

628 stars 304 forks source link

issues

Newest

Newest Most commented Recently updated Oldest Least commented Least recently updated

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