From: A big data approach to the ultra-fast prediction of DFT-calculated bond energies
Nr of spheres | No. of descriptors | RMSD | MAD | MaxError |
---|---|---|---|---|
1 | 31 | 11.97 | 7.91 | 121.82 |
2 | 60 | 7.95 | 5.22 | 56.00 |
3 | 94 | 7.21 | 4.59 | 55.62 |
4 | 129 | 7.10 | 4.46 | 59.41 |
5 | 165 | 7.04 | 4.38 | 60.22 |
6 | 201 | 7.00 | 4.33 | 57.67 |
7 | 240 | 7.01 | 4.32 | 57.33 |
8 | 278 | 7.01 | 4.34 | 57.59 |
9 | 316 | 7.03 | 4.35 | 57.41 |
10 | 354 | 7.04 | 4.35 | 57.20 |