Prediction of the PBE bangap (in-dataset)#
Task description#
The electronic band gaps are a relevant indicator for applications such as electro- or photocatalysis, sensing, energy storage. Rosen et al. [Rosen2021] [Rosen2022] performed a large-scale screening in which they computed the band gaps of metal organic frameworks using DFT, including with the PBE functional.
Overview#
Leaderboard#
ID |
Name |
Mean Squared Error |
Mean Absolute Error |
R2 Score |
Max Error |
Top 50 In Top 50 |
Top 100 In Top 100 |
|---|---|---|---|---|---|---|---|
default-xgboost-default-feat |
1.24 |
0.92 |
0.11 |
3.33 |
0 |
0 |
|
deepchem-cgcnn-vesta-edges |
0.4 |
0.49 |
0.71 |
2.65 |
0 |
0 |
|
dummy-median-model |
1.4 |
0.99 |
-0.0 |
3.27 |
0 |
0 |
|
dummy-mean-model |
1.4 |
0.99 |
-0.0 |
3.26 |
0 |
0 |