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 | P21/c (14) | 14.169 | 6.451 | 16.761 | 90.00 | 121.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.088 | 6.533 | 15.954 | 90.00 | 115.67 | 90.00 | -844.869 eV | 1.67% | Download CIF |
| MACE-OFF | P21/c (14) | 14.002 | 6.315 | 16.829 | 90.00 | 122.59 | 90.00 | -127324.770 kJ/mol | 0.70% | Download CIF |
| UMA Best | P21/c (14) | 14.273 | 6.497 | 16.900 | 90.00 | 121.60 | 90.00 | -842.655 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.214 | 6.429 | 15.951 | 90.00 | 115.13 | 90.00 | -844.868 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.056 | 6.275 | 16.964 | 90.00 | 123.23 | 90.00 | -127324.806 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.251 | 6.100 | 17.119 | 90.00 | 117.56 | 90.00 | -842.522 eV | 1.74% | 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.