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jiaor17
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DiffCSP
[NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"
MIT License
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#27
karishmathakrar
closed
1 month ago
0
Windows 11 FileNotFoundError when attempting to run the CSP task
#26
hasan-sayeed
opened
1 month ago
1
The predicted crystal structure is preserved
#25
gaole1111
opened
1 month ago
0
How to run ‘python scripts/optimisation.py’ correctly, I'm having problems
#24
yuuhaixia
opened
1 month ago
0
The corresponding model file was not saved after training was completed *.ckpt
#23
Zhoushun2021
closed
2 months ago
0
Confusion about Property Optimization
#22
Zhoushun2021
opened
2 months ago
2
TypeError: CrystDataset.__init__() missing 4 required positional arguments: 'save_path', 'tolerance', 'use_space_group', and 'use_pos_index'
#21
Zhoushun2021
closed
2 months ago
0
One possible right way to setup the environment
#20
hyf3513OneGO
opened
3 months ago
0
A question on the value of losses
#19
SorenGioro
opened
3 months ago
2
requirements.txt or pip list needed
#18
BugBuildingMaster
opened
5 months ago
0
Adaptation of CDVAE
#17
shrimonmuke0202
opened
5 months ago
1
some trouble in training
#16
hjiang24
opened
5 months ago
3
Predictor-corrector sampling reversed (?)
#15
fedeotto
opened
6 months ago
2
hydra.errors.InstantiationException: Error locating target 'diffcsp.pl_data.datamodule.CrystDataModule', set env var HYDRA_FULL_ERROR=1 to see chained exception. full_key: data.datamodule
#14
yuuhaixia
opened
6 months ago
2
how to visualize the generated results?
#13
yuuhaixia
opened
6 months ago
0
why do we use only a single test batch and multiple "T_max" ranges in `optimization.py` (?)
#12
fedeotto
opened
7 months ago
1
got some trouble with training a model
#11
0546trigger
opened
8 months ago
3
more dependencies are needed
#10
GuJiaWen777
opened
8 months ago
0
Environmental configuration issues
#9
gaole1111
opened
8 months ago
7
Is There any way to keep the composition of a crystal same , and just predict the structure ?
#8
nitesh-acog
closed
9 months ago
1
Query about algorithms of sample function
#7
hspark1212
closed
10 months ago
4
Question about the paper.
#6
hspark1212
closed
10 months ago
0
How can i train a model for a property optimization task?
#5
QAQLRL
opened
10 months ago
1
Double-check Hydra Version
#4
chao1224
closed
10 months ago
1
Environment variable 'HYDRA_JOBS' not found
#3
xqh19970407
opened
11 months ago
16
how to train the model
#2
Xqd9912
opened
12 months ago
2
Evaluation does not work
#1
RomanovIgnat
opened
1 year ago
6