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) | 12.875 | 11.834 | 17.467 | 90.00 | 127.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.715 | 11.549 | 17.128 | 90.00 | 128.93 | 90.00 | -1454.567 eV | 1.05% | Download CIF |
| MACE-OFF | P21/c (14) | 12.556 | 11.290 | 17.070 | 90.00 | 126.51 | 90.00 | -170478.708 kJ/mol | 1.66% | Download CIF |
| UMA Best | P21/c (14) | 12.785 | 11.725 | 17.443 | 90.00 | 127.33 | 90.00 | -1446.898 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.553 | 11.839 | 16.655 | 90.00 | 127.33 | 90.00 | -1454.642 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.496 | 11.618 | 16.464 | 90.00 | 125.91 | 90.00 | -170478.749 kJ/mol | 1.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.701 | 12.056 | 16.784 | 90.00 | 126.66 | 90.00 | -1447.082 eV | 1.28% | 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.