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) | 7.624 | 11.962 | 20.917 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.556 | 11.878 | 20.179 | 90.00 | 90.00 | 90.00 | -1262.615 eV | 0.85% | Download CIF |
| MACE-OFF | P212121 (19) | 7.333 | 11.663 | 20.768 | 90.00 | 90.00 | 90.00 | -167572.978 kJ/mol | 1.17% | Download CIF |
| UMA Best | P212121 (19) | 7.610 | 11.949 | 20.886 | 90.00 | 90.00 | 90.00 | -1257.780 eV | 0.07% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.555 | 11.874 | 20.180 | 90.00 | 90.00 | 90.00 | -1262.611 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.358 | 11.608 | 20.894 | 90.00 | 90.00 | 90.00 | -167572.974 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.596 | 11.816 | 21.027 | 90.00 | 90.00 | 90.00 | -1257.689 eV | 0.35% | 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.