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 | Pbca (61) | 7.574 | 13.744 | 21.795 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.370 | 12.523 | 20.932 | 90.00 | 90.00 | 90.00 | -1468.395 eV | 3.89% | Download CIF |
| MACE-OFF | Pbca (61) | 7.514 | 13.393 | 21.307 | 90.00 | 90.00 | 90.00 | -165008.212 kJ/mol | 0.93% | Download CIF |
| UMA Best | Pbca (61) | 7.650 | 13.692 | 21.643 | 90.00 | 90.00 | 90.00 | -1462.833 eV | 0.35% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.016 | 13.226 | 20.258 | 90.00 | 90.00 | 90.00 | -1468.113 eV | 2.77% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.451 | 13.760 | 20.474 | 90.00 | 90.00 | 90.00 | -165008.308 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.503 | 14.150 | 20.768 | 90.00 | 90.00 | 90.00 | -1462.802 eV | 1.44% | 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.