openmm/spice-dataset Issues
Metalloproteins
UpdatedHow to submit calculatons
Closed 34Unit of the observables
Closed 4Additions for version 2
Updated 57Update citation?
Closed 1Pretraining dataset
Updated 2Simulating with trained models
Updated 19Charges are missing
Updated 8MBIS valence widths
Closed 5Reproducing SPICE DFT values
Closed 11Coordinate running calculations
Closed 139More data to improve accuracy
Updated 5How to organize and distribute data
Closed 15unit system?
Closed 8Training models on SPICE
Closed 18Update README
Closed 2What quantities to compute
Closed 10What level of theory to use
Closed 18How to generate conformations
Closed 28Rename repository
Closed 7Name for this dataset
Closed 13