txie-93/cgcnn

Issues

• struct = Structure.from_dict(entry["structure"]) # Pymatgen structure KeyError: 'structure'

  #44 opened 4 months ago by xiaowangfeng
  0

• Bulid the element vector

  #41 opened a year ago by Aiartanis
  1

• How to understand output to generate crystal graphs without training model

  #21 opened 4 years ago by vmeschke
  6

• atom_init.json

  #2 opened 6 years ago by felentovic
  2

• Data construction specifics

  #29 opened 3 years ago by MichaelHopwood
  2

• MAE for predicting and training shear modulus and bulk modulus is very large

  #43 opened a year ago by liaokkkkk
  3

• Size mismatch when loading pre-trained models

  #37 opened 2 years ago by Rich2333
  6

• Questions about recreating a data set

  #42 opened a year ago by liaokkkkk
  0

• Loading data issue with certain CIF files

  #39 opened a year ago
  0

• Multiclass classification

  #40 opened a year ago by gianmarco-terrones
  1

• Atom features specifics

  #38 opened 2 years ago by maoyangou147
  0

• Problem with importing MPDataRetrieval

  #36 opened 2 years ago by ZahraGhSh
  1

• Question about fetching Materials Project Data

  #35 opened 3 years ago by shuix007
  2

• Could you please tell me why do you use one hot encode?

  #34 opened 3 years ago by A-zhudong
  0

• Add CIF module to be installed in the environment in README file

  #32 opened 3 years ago by mairagatti
  2

• How to understand the shape of "nbr_fea_idx" in the code

  #33 opened 3 years ago by Powerd0g
  2

• The problem of using the Materials Project database and the Perovskite database

  #31 opened 3 years ago by yuyouyu32
  3

• On understanding the AtomInitializer class

  #30 opened 3 years ago by tnnandi
  0

• The setting of hyperparameters to get the best performance

  #28 opened 3 years ago by A-zhudong
  2

• What to do with negative values of Bulk Modulus and Shear Modulus?

  #19 opened 3 years ago by ysharshit
  2

• why the cgcnn model cannot predict graphene and diamond?

  #27 opened 4 years ago by Amadeus-System
  3

• CGCNN can't run on certain CIF files

  #20 opened 4 years ago by noortitan
  4

• How to run CGCNN through Jupyter or Python interface

  #22 opened 4 years ago by sgbaird
  4

• Predict at atom level

  #26 opened 4 years ago by ma763
  3

• Description for Materials Project .csv files

  #25 opened 4 years ago by sgbaird
  4

• What does 'target' means in id_prop.csv??

  #24 opened 4 years ago by Amadeus-System
  2

• Description of crys_fea in model.py

  #23 opened 4 years ago by sgbaird
  1

• How to bind cgcnn for matminer?

  #12 opened 5 years ago by mm04926412
  3

• Issues with installation

  #5 opened 5 years ago by pgg1610
  2

• Question: How to make dataset?

  #15 opened 5 years ago by motonuko
  2

• installation problem

  #14 opened 5 years ago by shaziaj
  2

• Issues about predication for example

  #13 opened 5 years ago by yanweiqi123
  4

• Error raised while testing the code in README

  #9 opened 5 years ago by Cloudac7
  7

• About checkpoint.pth.tar

  #8 opened 5 years ago by tolatolatop
  2

• Pytorch version

  #3 opened 5 years ago by ardunn
  1

• Issue with path assertion for root_dir

  #6 opened 5 years ago by daybl
  1

• tensor size error

  #1 opened 7 years ago by JianshuJie
  1