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 | P212121 (19) | 8.629 | 9.155 | 26.484 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.506 | 8.994 | 26.210 | 90.00 | 90.00 | 90.00 | -1388.827 eV | 0.70% | Download CIF |
| MACE-OFF | P212121 (19) | 8.536 | 9.103 | 26.150 | 90.00 | 90.00 | 90.00 | -197715.027 kJ/mol | 0.48% | Download CIF |
| UMA Best | P212121 (19) | 8.632 | 9.160 | 26.494 | 90.00 | 90.00 | 90.00 | -1378.130 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.219 | 8.733 | 27.206 | 90.00 | 90.00 | 90.00 | -1388.390 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.401 | 8.847 | 27.174 | 90.00 | 90.00 | 90.00 | -197714.704 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.515 | 8.868 | 27.551 | 90.00 | 90.00 | 90.00 | -1377.512 eV | 1.41% | 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.