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) | 4.506 | 11.886 | 30.028 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.163 | 12.844 | 29.470 | 90.00 | 90.00 | 90.00 | -1088.032 eV | 2.92% | Download CIF |
| MACE-OFF | P212121 (19) | 4.372 | 11.741 | 29.622 | 90.00 | 90.00 | 90.00 | -128232.229 kJ/mol | 0.92% | Download CIF |
| UMA Best | P212121 (19) | 4.508 | 11.896 | 30.052 | 90.00 | 90.00 | 90.00 | -1082.314 eV | 0.04% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.134 | 12.456 | 30.747 | 90.00 | 90.00 | 90.00 | -1087.912 eV | 2.57% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.364 | 11.003 | 31.560 | 90.00 | 90.00 | 90.00 | -128231.882 kJ/mol | 2.61% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.515 | 11.184 | 31.865 | 90.00 | 90.00 | 90.00 | -1082.114 eV | 2.04% | 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.