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) | 12.415 | 15.476 | 14.612 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.694 | 15.806 | 14.848 | 90.00 | 90.00 | 90.00 | -1878.604 eV | 1.59% | Download CIF |
| MACE-OFF | Pbca (61) | 12.150 | 15.181 | 14.072 | 90.00 | 90.00 | 90.00 | -199575.105 kJ/mol | 1.29% | Download CIF |
| UMA Best | Pbca (61) | 12.396 | 15.461 | 14.393 | 90.00 | 90.00 | 90.00 | -1872.032 eV | 0.29% | Download CIF |
| GAFF+MACE | Pbca (61) | 12.662 | 13.716 | 15.897 | 90.00 | 90.00 | 90.00 | -1878.162 eV | 3.69% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 12.544 | 13.766 | 14.870 | 90.00 | 90.00 | 90.00 | -199575.092 kJ/mol | 2.31% | Download CIF |
| GAFF+UMA | Pbca (61) | 12.662 | 13.740 | 15.617 | 90.00 | 90.00 | 90.00 | -1871.782 eV | 3.35% | 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.