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) | 10.363 | 14.057 | 15.488 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.188 | 13.875 | 14.704 | 90.00 | 90.00 | 90.00 | -1538.661 eV | 1.34% | Download CIF |
| MACE-OFF | P212121 (19) | 10.141 | 13.732 | 14.807 | 90.00 | 90.00 | 90.00 | -152729.282 kJ/mol | 1.47% | Download CIF |
| UMA Best | P212121 (19) | 10.280 | 14.033 | 15.196 | 90.00 | 90.00 | 90.00 | -1530.951 eV | 0.48% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.237 | 13.970 | 14.518 | 90.00 | 90.00 | 90.00 | -1538.649 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.181 | 13.827 | 14.568 | 90.00 | 90.00 | 90.00 | -152729.201 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.382 | 14.108 | 14.823 | 90.00 | 90.00 | 90.00 | -1530.817 eV | 0.81% | 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.