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Datasets:
Kai-Zhu-2001
/
SelfTICA
like
0
Tags:
molecular-dynamics
enhanced-sampling
collective-variables
self-supervised-learning
graph-neural-networks
computational-chemistry
License:
mit
Dataset card
Files
Files and versions
xet
Community
main
SelfTICA
37.8 GB
1 contributor
History:
241 commits
Kai-Zhu-2001
Delete chignolin/run_biased_explore/rmsd+SelfTICA
5401a95
verified
about 1 month ago
alanine
Upload 132 files
2 months ago
calixarene
Rename calixarene/run_biased_gnn/DeepTDA/5A/COLVAR to calixarene/run_biased_gnn/DeepTDA/5A/COLVAR.2
about 1 month ago
chignolin
Delete chignolin/run_biased_explore/rmsd+SelfTICA
about 1 month ago
fen2
Delete fen2/1.dat
2 months ago
plumed_pytorch_gnn
Upload 2 files
2 months ago
tri-well
Delete tri-well/run_unbiased/0.6kbt
about 1 month ago
.gitattributes
1.75 kB
Rename chignolin/run_biased_explore/rmsd+SelfTICA/COLVAR to chignolin/run_biased_explore/rmsd+SelfTICA/COLVAR.2
about 1 month ago
README.md
3.75 kB
Update README.md
about 2 months ago
mlcolvar-selftica.zip
pickle
Pickle imports
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46.5 MB
xet
Upload mlcolvar-selftica.zip
2 months ago
