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) | 7.025 | 11.308 | 23.538 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.553 | 11.001 | 24.406 | 90.00 | 90.00 | 90.00 | -1281.611 eV | 2.19% | Download CIF |
| MACE-OFF | P212121 (19) | 7.177 | 10.857 | 23.115 | 90.00 | 90.00 | 90.00 | -155898.063 kJ/mol | 1.33% | Download CIF |
| UMA Best | P212121 (19) | 7.028 | 11.312 | 23.550 | 90.00 | 90.00 | 90.00 | -1277.802 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.543 | 11.244 | 23.989 | 90.00 | 90.00 | 90.00 | -1281.407 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.664 | 11.268 | 23.307 | 90.00 | 90.00 | 90.00 | -155898.097 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.779 | 11.511 | 23.604 | 90.00 | 90.00 | 90.00 | -1277.656 eV | 0.93% | 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.