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mzjb
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DeepH-pack
Deep neural networks for density functional theory Hamiltonian.
GNU Lesser General Public License v3.0
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Update preprocess.py for abacus not so accurate magmom process
#80
Lonya0
opened
1 week ago
0
error: cuda out of memory. when training a YIG model
#79
Lonya0
opened
4 weeks ago
0
ArrayMemoryError: Unable to allocate 6.03 TiB for an array with shape (910224, 910224) and data type float64
#77
sgyang345
opened
3 months ago
0
"IndexError: index out of range in self " while training
#76
knight-fjy
closed
3 months ago
2
requirement for training on GPU
#75
thedemogorgeous
opened
3 months ago
0
Update preprocess.py for magmon from abacus
#73
Lonya0
closed
4 months ago
0
Interfacing with Abacus: assert "atom" in f.readline()
#72
Ed4everU
opened
4 months ago
0
Added a note regarding issues in ABACUS interface
#71
aaaashanghai
closed
5 months ago
0
when is the code of the deepH-2 coming out
#70
xiaowangfeng
opened
5 months ago
2
how to plot the result of the dft
#69
xiaowangfeng
opened
5 months ago
0
why i trained 100 data ,the train loss is 0
#68
xiaowangfeng
opened
6 months ago
0
I get a problem with loss=0 in 3_train progess
#67
poetry236428
opened
6 months ago
3
how to get fermi energy
#66
zhanghongfei12
opened
6 months ago
1
I have a problem when i inference hamiton
#65
zhanghongfei12
opened
6 months ago
9
how much time do we need in 1_DFT_calculation
#64
xiaowangfeng
opened
6 months ago
1
failure when i run the process
#63
xiaowangfeng
opened
6 months ago
5
how to run the code in windows system
#62
xiaowangfeng
closed
6 months ago
1
How to restart training model
#60
fangrh
closed
9 months ago
2
Update dense_calc.py
#59
yxpw
closed
9 months ago
0
fix: format change of ABACUS v3.4
#58
aaaashanghai
closed
9 months ago
0
deeph-inference --config inference.ini error for ABACUS3.0.0
#57
sgyang345
closed
9 months ago
1
failure while preprocess in demo-abacus
#56
yixiuzju
closed
1 year ago
6
error while preprocess in demo-abacus
#54
yixiuzju
closed
1 year ago
2
add: ill_project to python solver
#53
bsplu
closed
9 months ago
0
question about step4_overlap
#48
wangchengDon
closed
1 year ago
1
fix: multiprocessing in generating crystal graphs
#46
bsplu
closed
1 year ago
0
Fix bugs in dense_calc.py
#45
Ting-Bao
closed
1 year ago
0
Update dense_calc.py
#43
Ting-Bao
closed
1 year ago
1
error while 1.parse_Overlap in interfere part
#42
wangchengDon
closed
1 year ago
8
an Assertion error in step 3 get_pred_Hamiltonian of Inference part
#41
JTaozhang
closed
1 year ago
4
question about van der Waals heterojunctions
#40
yifei-zx
closed
1 year ago
1
a user warning during inference step
#38
JTaozhang
closed
1 year ago
3
It can cause band structure instability when using ABACUS' high LCAO base orbitals.
#37
sgyang345
closed
1 year ago
2
Failed to preprocess
#36
wangchengDon
closed
1 year ago
9
question on the train paramter
#35
JTaozhang
closed
1 year ago
2
Error while preprocessing in TBB
#34
wangchengDon
closed
1 year ago
2
Merge DeepH-E3 and xDeepH into the current repository
#33
mzjb
opened
1 year ago
0
demo_abacus with ABACUS 3.1
#32
NanomagLab
closed
1 year ago
5
Inference 5.sparse_calc error in julia
#31
NanomagLab
closed
1 year ago
3
Necessary files could not be found in OLP_dir
#30
yifei-zx
closed
1 year ago
2
demo with ABACUS v3.1
#29
NanomagLab
closed
1 year ago
2
Julia to Python
#28
bsplu
closed
1 year ago
1
whether DeepH support parallel computing (for example using mpirun)
#27
JTaozhang
closed
9 months ago
4
in to raise ValueError(f"Invalid format: `{str(fmt)}`")
#26
JTaozhang
closed
1 year ago
1
OutOfMemoryError
#25
newplay
closed
1 year ago
9
The problem during the inference stage
#24
newplay
closed
1 year ago
2
How to prepare other training dataset
#23
qingmo-nscc-gz
closed
1 year ago
0
How to prepare other training dataset
#22
qingmo-nscc-gz
closed
1 year ago
3
In train.ini , what means about 'orbital basis number' in basic <orbital>?
#21
Lintzuching
closed
1 year ago
10
In the Inference step,,when calculating band structure, how do we get fermi level from DeepH?
#20
peiyuan-NTU
closed
9 months ago
10
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