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AIRI-Institute
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nablaDFT
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
https://doi.org/10.1039/D2CP03966D
MIT License
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Demos
#39
BerAnton
opened
3 days ago
0
Demos
#38
BerAnton
closed
1 week ago
0
pre-release
#37
BerAnton
closed
1 week ago
0
README, links and image updated
#36
KuzmaKhrabrov
closed
2 weeks ago
0
Demos
#35
KuzmaKhrabrov
closed
2 weeks ago
0
Fix README.md
#34
KonstantinUshenin
closed
2 weeks ago
0
Demos
#33
KuzmaKhrabrov
closed
2 weeks ago
0
Tutorial 0a
#32
KonstantinUshenin
closed
2 weeks ago
1
Demos
#31
BerAnton
closed
3 weeks ago
0
Fix README.md
#30
KonstantinUshenin
closed
3 weeks ago
0
Fix documentation for the energy database
#29
KonstantinUshenin
closed
3 weeks ago
2
improve download experience
#28
Fadelis98
opened
1 month ago
3
SchNOrb?
#27
karsar
opened
1 month ago
1
Demos
#26
BerAnton
closed
1 month ago
0
MANIFEST.in missing includes
#25
tomfu1
closed
1 month ago
2
Installation is broken because of pytorch-scatter or pytorch-cluster
#24
KonstantinUshenin
closed
2 months ago
1
Changed list copy to deepcopy in PyGBatchwiseCalculator.calculate.
#23
DenPotapov
closed
3 months ago
0
About data in the summary.csv
#22
EBGU
closed
3 months ago
2
Qhnet
#21
BerAnton
closed
1 month ago
1
Painn pyg
#20
BerAnton
closed
3 months ago
0
Misc
#19
BerAnton
closed
3 months ago
0
Features
#18
BerAnton
closed
3 months ago
0
Optimization
#17
BerAnton
closed
4 months ago
0
Fixes
#16
BerAnton
closed
4 months ago
0
Pipelines
#15
BerAnton
closed
4 months ago
0
Model interface
#14
BerAnton
closed
4 months ago
0
Forces and coefficients_matrix are zero
#13
KonstantinUshenin
closed
4 months ago
1
There is no check for completely downloaded dataset
#12
KonstantinUshenin
closed
4 months ago
1
Error on import
#11
KonstantinUshenin
closed
1 month ago
3
Missing reference in README.md
#10
KonstantinUshenin
closed
7 months ago
1
Gemnet oc
#9
BerAnton
closed
8 months ago
0
added dimenet++ pipeline
#8
KuzmaKhrabrov
closed
8 months ago
0
Download links not accessible
#7
mireklzicar
opened
9 months ago
6
Graphormer3D
#6
BerAnton
closed
8 months ago
0
Fix LR scheduler patience in SchNet train script
#5
BerAnton
closed
11 months ago
0
How to reproduce the experiments that training PhiSNet model on nablaDFT
#4
ismsgithub
closed
8 months ago
1
added connectors for schnetpack-like dataset
#3
KuzmaKhrabrov
closed
1 year ago
0
Confirm values in Energy databases
#2
lsnty5190
closed
1 year ago
0
Difference in number of conformers
#1
ThiagoReschutzegger
closed
8 months ago
1