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) | 10.822 | 15.918 | 10.414 | 90.00 | 107.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.526 | 15.711 | 10.278 | 90.00 | 107.46 | 90.00 | -1184.588 eV | 1.55% | Download CIF |
| MACE-OFF | P21/c (14) | 10.585 | 15.795 | 10.290 | 90.00 | 105.94 | 90.00 | -132644.765 kJ/mol | 0.80% | Download CIF |
| UMA Best | P21/c (14) | 10.881 | 15.941 | 10.440 | 90.00 | 107.25 | 90.00 | -1181.810 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.035 | 15.782 | 9.707 | 90.00 | 106.54 | 90.00 | -1184.633 eV | 3.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.490 | 15.556 | 10.467 | 90.00 | 106.91 | 90.00 | -132644.794 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.754 | 15.884 | 10.787 | 90.00 | 108.96 | 90.00 | -1181.696 eV | 0.91% | 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.