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 | P-1 (2) | 7.699 | 13.700 | 18.802 | 80.56 | 78.24 | 89.79 | - | - | Download CIF |
| MACE | P-1 (2) | 7.233 | 13.400 | 18.675 | 96.90 | 101.16 | 90.01 | -1340.546 eV | 5.14% | Download CIF |
| MACE-OFF | P-1 (2) | 7.457 | 13.420 | 18.270 | 100.19 | 101.76 | 90.06 | -131819.618 kJ/mol | 5.36% | Download CIF |
| UMA Best | P-1 (2) | 7.602 | 13.491 | 18.805 | 80.69 | 78.35 | 89.99 | -1334.340 eV | 0.51% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.212 | 13.380 | 18.698 | 96.73 | 101.12 | 90.00 | -1340.550 eV | 5.17% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.459 | 13.252 | 18.389 | 100.50 | 101.70 | 90.00 | -131819.624 kJ/mol | 5.47% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.739 | 13.995 | 18.887 | 99.90 | 101.25 | 90.25 | -1332.203 eV | 4.48% | 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.