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) | 8.153 | 11.284 | 11.373 | 90.00 | 91.92 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.739 | 11.297 | 11.698 | 90.00 | 92.67 | 90.00 | -680.029 eV | 1.41% | Download CIF |
| MACE-OFF | P21/c (14) | 7.941 | 10.974 | 11.593 | 90.00 | 91.20 | 90.00 | -96786.632 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 8.217 | 11.364 | 11.470 | 90.00 | 91.92 | 90.00 | -677.147 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.715 | 11.422 | 11.590 | 90.00 | 92.32 | 90.00 | -679.997 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.902 | 10.993 | 11.837 | 90.00 | 92.72 | 90.00 | -96786.609 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.172 | 11.301 | 11.637 | 90.00 | 92.32 | 90.00 | -677.121 eV | 0.49% | 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.