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) | 7.582 | 8.371 | 21.062 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.248 | 8.543 | 20.935 | 90.00 | 90.00 | 90.00 | -862.123 eV | 1.18% | Download CIF |
| MACE-OFF Best | P212121 (19) | 7.612 | 8.288 | 21.098 | 90.00 | 90.00 | 90.00 | -137826.891 kJ/mol | 0.26% | Download CIF |
| UMA | P212121 (19) | 7.624 | 8.514 | 21.257 | 90.00 | 90.00 | 90.00 | -858.251 eV | 0.53% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.269 | 9.537 | 18.981 | 90.00 | 90.00 | 90.00 | -862.604 eV | 4.65% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.757 | 8.219 | 21.033 | 90.00 | 90.00 | 90.00 | -137826.957 kJ/mol | 0.71% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.636 | 8.869 | 20.557 | 90.00 | 90.00 | 90.00 | -858.129 eV | 1.51% | 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.