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) | 4.440 | 11.469 | 31.276 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.353 | 11.319 | 31.211 | 90.00 | 90.00 | 90.00 | -1113.464 eV | 0.58% | Download CIF |
| MACE-OFF | P212121 (19) | 4.290 | 11.413 | 30.746 | 90.00 | 90.00 | 90.00 | -134696.670 kJ/mol | 0.93% | Download CIF |
| UMA Best | P212121 (19) | 4.449 | 11.493 | 31.336 | 90.00 | 90.00 | 90.00 | -1110.186 eV | 0.10% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.356 | 11.337 | 31.122 | 90.00 | 90.00 | 90.00 | -1113.474 eV | 0.59% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.320 | 11.484 | 30.529 | 90.00 | 90.00 | 90.00 | -134696.633 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.458 | 11.624 | 31.009 | 90.00 | 90.00 | 90.00 | -1110.163 eV | 0.44% | 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.