HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 7.501 | 14.831 | 20.952 | 90.00 | 110.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.459 | 14.594 | 20.378 | 90.00 | 111.34 | 90.00 | -1522.058 eV | 0.89% | Download CIF |
| MACE-OFF | P21/c (14) | 7.245 | 14.517 | 19.721 | 90.00 | 109.29 | 90.00 | -140492.402 kJ/mol | 2.02% | Download CIF |
| UMA Best | P21/c (14) | 7.470 | 14.825 | 20.492 | 90.00 | 110.53 | 90.00 | -1512.388 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.275 | 14.630 | 20.191 | 90.00 | 107.21 | 90.00 | -1522.145 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.106 | 14.713 | 19.894 | 90.00 | 108.97 | 90.00 | -140492.452 kJ/mol | 2.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.280 | 14.993 | 20.227 | 90.00 | 108.29 | 90.00 | -1512.283 eV | 1.46% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.