AIRI-Institute / nablaDFT

nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset

https://doi.org/10.1039/D2CP03966D

AIRI-Institute/nablaDFT Issues

improve download experience
Updated 2 months ago3
MANIFEST.in missing includes
Closed 2 months ago2
Error on import
Closed 2 months ago3
Download links not accessible
Closed 10 months ago6
SchNOrb?
Updated 2 months ago1
Installation is broken because of pytorch-scatter or pytorch-cluster
Closed 3 months ago1
About data in the summary.csv
Closed 4 months ago2
Forces and coefficients_matrix are zero
Closed 5 months ago1
There is no check for completely downloaded dataset
Closed 5 months ago1
Missing reference in README.md
Closed 8 months ago1
Difference in number of conformers
Closed 9 months ago1
How to reproduce the experiments that training PhiSNet model on nablaDFT
Closed 9 months ago1
Confirm values in Energy databases
Closed 2 years ago