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usnistgov
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alignn
Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ&hl=en
https://jarvis.nist.gov/jalignn/
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from jarvis.db.figshare import data
#168
xiaowangfeng
closed
5 days ago
6
Inquiry About Pretrained Model for Classification Task in ALIGNN
#167
goodluckhu
opened
3 weeks ago
1
matplotlib agg fix.
#166
knc6
closed
3 weeks ago
1
Add MPtraj mode.
#165
knc6
closed
1 month ago
1
How to training the model with multiple CPUs?
#164
LTJer
opened
1 month ago
1
warning message
#163
LTJer
opened
1 month ago
1
RuntimeError: The size of tensor a (536) must match the size of tensor b (300) at non-singleton dimension 1
#162
yuuhaixia
opened
2 months ago
3
Develop
#161
knc6
closed
2 months ago
1
Fail to realize it
#160
xiaowangfeng
opened
3 months ago
1
rename profiling module to avoid name collision with builtin profile
#159
bdecost
closed
3 months ago
0
AttributeError: module 'profile' has no attribute 'run'
#158
xiaowangfeng
opened
3 months ago
7
Develop
#157
knc6
closed
3 months ago
1
update train_on_folder package
#156
Alice0416
opened
3 months ago
1
Does ALIGNNTL works with ALIGNN 2024.2.4
#155
antonf-ekb
opened
3 months ago
5
Develop
#154
knc6
closed
4 months ago
1
Ddp
#153
knc6
closed
4 months ago
1
LMDB & DDP
#152
knc6
closed
4 months ago
1
Ddp
#151
knc6
closed
5 months ago
1
Make pretrained.py (or similar) usable for ALIGNN FF
#150
ironhammer269
opened
5 months ago
0
Develop
#149
knc6
closed
5 months ago
1
use_canonize for inference through pretrained.py
#148
ironhammer269
opened
5 months ago
1
Generate val_test results after training as well
#147
knc6
opened
6 months ago
0
Update README.md
#146
knc6
closed
6 months ago
1
Develop
#145
knc6
closed
6 months ago
1
Remove pytorch-ignite, train with alignn_atomwise model only.
#144
knc6
closed
6 months ago
1
Remove pytorch-ignite, train with alignn_atomwise model only.
#143
knc6
closed
6 months ago
1
Develop
#142
knc6
closed
6 months ago
1
Make id_prop.json from vasprun.xml
#141
knc6
opened
6 months ago
1
Update phonon module.
#140
knc6
closed
7 months ago
0
Use torch deterministic algorithm.
#139
knc6
closed
8 months ago
0
Enforce seed.
#138
knc6
closed
8 months ago
1
AttributeError: module 'dgl' has no attribute 'DGLGraph'
#137
Jia-12138
closed
7 months ago
2
Develop
#136
knc6
closed
11 months ago
1
Features
#135
knc6
closed
1 year ago
0
phonon spectra from ALIGNN force fields
#134
antonf-ekb
closed
1 year ago
1
Make conda-forge and environment.yml file for alignn
#133
knc6
opened
1 year ago
0
Develop
#132
knc6
closed
1 year ago
1
Sync
#131
knc6
closed
1 year ago
0
Allowing training without test set
#130
pbenner
closed
1 year ago
2
Modified checkpoint handler to store best model
#129
pbenner
closed
1 year ago
3
Added command line option for setting the compute device
#128
pbenner
closed
1 year ago
3
Make ALIGNN save the best model during training
#127
knc6
closed
1 year ago
0
Develop
#126
knc6
closed
1 year ago
1
Develop
#125
knc6
closed
1 year ago
1
atoms_to_graph only call from_dict if isinstance(atoms, dict)
#124
janosh
closed
1 year ago
3
modify ff.py file and add pre-trained folder.
#123
dogs1231992
opened
1 year ago
3
ValueError: Input data has zero size. Please provide non-empty data
#122
sadmanomee
closed
1 year ago
2
Graph construction for large-unit cell crystals (e.g., MOFs)
#121
meiirbek-islamov
opened
1 year ago
1
Develop
#120
knc6
closed
1 year ago
1
update installation instructions
#119
bdecost
closed
1 year ago
1
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