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) | 13.428 | 7.338 | 18.360 | 90.00 | 123.28 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 13.428 | 7.338 | 18.360 | 90.00 | 123.28 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 13.448 | 7.116 | 18.364 | 90.00 | 123.29 | 90.00 | -129847.474 kJ/mol | 0.53% | Download CIF |
| UMA | P21/c (14) | 13.413 | 7.378 | 18.342 | 90.00 | 123.24 | 90.00 | -1035.395 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.043 | 7.375 | 17.350 | 90.00 | 122.10 | 90.00 | -1037.833 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.687 | 7.072 | 17.362 | 90.00 | 120.24 | 90.00 | -129847.064 kJ/mol | 2.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.867 | 7.424 | 17.427 | 90.00 | 120.72 | 90.00 | -1034.376 eV | 1.82% | 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.