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) | 13.455 | 7.324 | 12.122 | 90.00 | 116.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.801 | 7.273 | 11.303 | 90.00 | 111.89 | 90.00 | -726.469 eV | 2.44% | Download CIF |
| MACE-OFF | P21/c (14) | 12.804 | 7.218 | 11.755 | 90.00 | 115.22 | 90.00 | -81221.946 kJ/mol | 1.63% | Download CIF |
| UMA Best | P21/c (14) | 13.375 | 7.300 | 12.008 | 90.00 | 116.17 | 90.00 | -721.928 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.656 | 7.273 | 11.418 | 90.00 | 111.10 | 90.00 | -726.463 eV | 2.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.507 | 7.240 | 11.871 | 90.00 | 113.97 | 90.00 | -81221.981 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.817 | 7.414 | 12.041 | 90.00 | 113.63 | 90.00 | -721.800 eV | 1.33% | 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.