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) | 9.924 | 13.185 | 14.884 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.656 | 13.079 | 15.025 | 90.00 | 90.00 | 90.00 | -1301.222 eV | 0.74% | Download CIF |
| MACE-OFF | P212121 (19) | 9.887 | 13.133 | 14.828 | 90.00 | 90.00 | 90.00 | -149119.969 kJ/mol | 0.19% | Download CIF |
| UMA Best | P212121 (19) | 9.926 | 13.188 | 14.889 | 90.00 | 90.00 | 90.00 | -1295.974 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.614 | 12.708 | 15.784 | 90.00 | 90.00 | 90.00 | -1301.323 eV | 2.13% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.956 | 12.768 | 15.132 | 90.00 | 90.00 | 90.00 | -149119.902 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.043 | 12.778 | 15.326 | 90.00 | 90.00 | 90.00 | -1295.820 eV | 1.21% | 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.