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 | P212121 (19) | 7.108 | 14.527 | 31.578 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.268 | 14.226 | 31.425 | 90.00 | 90.00 | 90.00 | -2253.182 eV | 0.80% | Download CIF |
| MACE-OFF | P212121 (19) | 7.009 | 14.091 | 31.243 | 90.00 | 90.00 | 90.00 | -245188.819 kJ/mol | 0.91% | Download CIF |
| UMA Best | P212121 (19) | 7.118 | 14.536 | 31.619 | 90.00 | 90.00 | 90.00 | -2251.872 eV | 0.05% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.627 | 13.180 | 31.269 | 90.00 | 90.00 | 90.00 | -2253.903 eV | 2.93% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.388 | 13.298 | 30.799 | 90.00 | 90.00 | 90.00 | -245188.528 kJ/mol | 2.48% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.606 | 13.564 | 31.422 | 90.00 | 90.00 | 90.00 | -2251.283 eV | 2.35% | 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.