QuantumLab-ZY HamGNN issues

QuantumLab-ZY / HamGNN

An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix

GNU General Public License v3.0

63 stars 15 forks source link

issues

Newest

Newest Most commented Recently updated Oldest Least commented Least recently updated

Abacus Postprocess Code Not Running Correctly

#33 smkMain opened 2 weeks ago
7
training issue with HamGNN

#32 gaoxuew opened 1 month ago
4
Incompatible basis set for universal Hamiltonians model

#31 ChenQianA opened 1 month ago
5
Python version compatibility

#30 miicck closed 2 months ago
0
How to get the total energy of my structure?

#29 ayitido opened 2 months ago
1
Prediction of overlap matrix.

#28 flamingoXu opened 2 months ago
3
Some problems with using HamGNN for the first time

#27 ayitido opened 2 months ago
6
openMX_postprocess installation error static declaration of ‘Print_CubeCData_MO’

#26 Vahid999 closed 2 months ago
4
requirements for conda environment?

#25 miicck closed 2 months ago
6
setup.py error

#24 Drawthe closed 3 months ago
2
Several question about training

#23 liangzhixin-202169 opened 4 months ago
2
Excessive Memory Usage in `band_cal_parallel.py` for Large Systems

#22 newplay opened 4 months ago
4
Preparing multi materials dataset

#21 Youhaojen opened 6 months ago
10
RuntimeError: CUDA out of memory.

#20 Youhaojen opened 6 months ago
2
the format of prediction_hamiltonian.npy

#19 flamingoXu opened 6 months ago
1
RuntimeError with band_cal_parallel

#18 flamingoXu opened 6 months ago
5
The usage of graph_data_gen

#17 flamingoXu opened 6 months ago
12
problem：

#16 flamingoXu closed 6 months ago
2
how to turn on the prediction of wavefunction and overlap

#15 flamingoXu opened 7 months ago
1
Python environment for HamGNN

#14 flamingoXu opened 7 months ago
9
the setting exampleK_path

#13 flamingoXu opened 7 months ago
3
The MKL dependency error in band_cal_parallel.py

#12 newplay opened 7 months ago
4
Regarding convergence issues during training

#11 newplay opened 7 months ago
14
Problem in the training process when training a model for silicon

#10 SharpLonde opened 8 months ago
11
Some problem of 2nd training processed

#9 newplay opened 9 months ago
6
The 'Cuda error: device-side assert triggered' occurred during the training process(exacte error: RuntimeError: Class values must be smaller than num_classes.)

#8 newplay opened 9 months ago
14
Attempted to utilize the model from the Twist Bilayer MoS2 (TBM) Demo to predict angles for other configurations, but was unsuccessful.

#7 newplay opened 10 months ago
14
After replacing the demonstration structure graph file with my own structure graph file, 'band_cal' fails to function properly.

#6 newplay opened 10 months ago
3
Regarding the issue of mismatched shapes encountered during the processing of loading the Hamiltonian matrix.

#5 newplay opened 11 months ago
2
The limitation in the training process

#4 newplay closed 11 months ago
2
openmx.c compilation error resolved

#3 newplay closed 12 months ago
2
Will HamGNN support fitting the TB Hamiltonian generated by ABACUS in the future?

#2 sgyang345 opened 1 year ago
5
model can not save to ckpt

#1 Youhaojen opened 1 year ago
2