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 | Fdd2 (43) | 20.250 | 33.106 | 5.377 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 28.909 | 33.272 | 3.697 | 90.00 | 90.00 | 90.00 | -2408.904 eV | 12.42% | Download CIF |
| MACE-OFF | Fdd2 (43) | 20.919 | 32.815 | 5.184 | 90.00 | 90.00 | 90.00 | -324664.437 kJ/mol | 1.30% | Download CIF |
| UMA Best | Fdd2 (43) | 21.118 | 33.273 | 5.340 | 90.00 | 90.00 | 90.00 | -2396.768 eV | 0.91% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 28.892 | 34.132 | 3.693 | 90.00 | 90.00 | 90.00 | -2408.032 eV | 12.85% | Download CIF |
| GAFF+MACE-OFF | Fdd2 (43) | 21.292 | 32.091 | 5.142 | 90.00 | 90.00 | 90.00 | -324664.715 kJ/mol | 2.10% | Download CIF |
| GAFF+UMA | Fdd2 (43) | 21.699 | 32.574 | 5.279 | 90.00 | 90.00 | 90.00 | -2396.370 eV | 1.77% | 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.