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) | 8.121 | 14.989 | 15.816 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.025 | 15.032 | 15.781 | 90.00 | 90.00 | 90.00 | -1301.009 eV | 0.28% | Download CIF |
| MACE-OFF | P212121 (19) | 7.779 | 14.813 | 15.679 | 90.00 | 90.00 | 90.00 | -165431.331 kJ/mol | 1.04% | Download CIF |
| UMA Best | P212121 (19) | 8.123 | 15.000 | 15.833 | 90.00 | 90.00 | 90.00 | -1297.215 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.151 | 14.647 | 15.678 | 90.00 | 90.00 | 90.00 | -1300.554 eV | 0.59% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.842 | 14.772 | 15.858 | 90.00 | 90.00 | 90.00 | -165430.993 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.135 | 14.807 | 16.059 | 90.00 | 90.00 | 90.00 | -1296.887 eV | 0.49% | 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.