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 | Pnma (62) | 7.497 | 6.146 | 14.784 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 7.116 | 6.479 | 15.626 | 90.00 | 90.00 | 90.00 | -426.014 eV | 2.70% | Download CIF |
| MACE-OFF | Pnma (62) | 7.365 | 5.886 | 14.648 | 90.00 | 90.00 | 90.00 | -64429.445 kJ/mol | 1.15% | Download CIF |
| UMA Best | Pnma (62) | 7.399 | 6.091 | 14.672 | 90.00 | 90.00 | 90.00 | -423.013 eV | 0.49% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.618 | 7.574 | 14.858 | 90.00 | 106.90 | 90.00 | -425.438 eV | 7.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.948 | 7.884 | 14.504 | 90.00 | 108.36 | 90.00 | -64429.393 kJ/mol | 10.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.172 | 7.463 | 15.211 | 90.00 | 110.13 | 90.00 | -422.979 eV | 8.86% | 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.