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) | 11.037 | 11.211 | 14.158 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.650 | 10.721 | 14.179 | 90.00 | 90.00 | 90.00 | -1163.311 eV | 1.34% | Download CIF |
| MACE-OFF | P212121 (19) | 10.691 | 10.775 | 13.988 | 90.00 | 90.00 | 90.00 | -102827.655 kJ/mol | 1.37% | Download CIF |
| UMA Best | P212121 (19) | 11.032 | 11.203 | 14.161 | 90.00 | 90.00 | 90.00 | -1158.827 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.686 | 10.803 | 14.192 | 90.00 | 90.00 | 90.00 | -1163.092 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.559 | 11.020 | 14.105 | 90.00 | 90.00 | 90.00 | -102827.590 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.753 | 11.160 | 14.188 | 90.00 | 90.00 | 90.00 | -1158.787 eV | 0.54% | 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.