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) | 7.357 | 21.611 | 22.862 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.285 | 21.548 | 22.586 | 90.00 | 90.00 | 90.00 | -2482.170 eV | 0.41% | Download CIF |
| MACE-OFF | Pbca (61) | 7.164 | 21.221 | 22.622 | 90.00 | 90.00 | 90.00 | -269751.044 kJ/mol | 0.91% | Download CIF |
| UMA Best | Pbca (61) | 7.358 | 21.617 | 22.868 | 90.00 | 90.00 | 90.00 | -2473.387 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.224 | 21.621 | 22.446 | 90.00 | 90.00 | 90.00 | -2482.086 eV | 0.61% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.091 | 21.272 | 22.725 | 90.00 | 90.00 | 90.00 | -269751.050 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.385 | 21.385 | 22.847 | 90.00 | 90.00 | 90.00 | -2473.308 eV | 0.25% | 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.