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) | 7.647 | 34.428 | 10.066 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.423 | 34.013 | 9.766 | 90.00 | 90.00 | 90.00 | -1754.859 eV | 1.19% | Download CIF |
| MACE-OFF | Pbca (61) | 7.200 | 33.979 | 9.954 | 90.00 | 90.00 | 90.00 | -194757.056 kJ/mol | 1.38% | Download CIF |
| UMA Best | Pbca (61) | 7.493 | 34.448 | 9.990 | 90.00 | 90.00 | 90.00 | -1748.228 eV | 0.47% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.330 | 34.078 | 9.826 | 90.00 | 90.00 | 90.00 | -1754.840 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.167 | 33.851 | 9.999 | 90.00 | 90.00 | 90.00 | -194757.050 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.310 | 34.790 | 10.074 | 90.00 | 90.00 | 90.00 | -1747.972 eV | 0.92% | 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.