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 | C2/c (15) | 14.634 | 7.221 | 19.536 | 90.00 | 105.28 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 14.538 | 7.250 | 19.409 | 90.00 | 105.43 | 90.00 | -1406.152 eV | 0.30% | Download CIF |
| MACE-OFF | C2/c (15) | 14.460 | 7.144 | 19.240 | 90.00 | 105.60 | 90.00 | -165757.588 kJ/mol | 0.66% | Download CIF |
| UMA Best | C2/c (15) | 14.638 | 7.224 | 19.542 | 90.00 | 105.30 | 90.00 | -1401.651 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.400 | 8.091 | 18.945 | 90.45 | 100.53 | 117.07 | -703.092 eV | 13.74% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.172 | 8.050 | 18.907 | 90.92 | 100.17 | 116.15 | -82878.779 kJ/mol | 13.93% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.322 | 8.110 | 19.215 | 90.60 | 100.54 | 116.70 | -700.822 eV | 13.62% | 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.