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) | 7.894 | 13.892 | 10.908 | 90.00 | 121.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.907 | 13.678 | 11.152 | 90.00 | 125.36 | 90.00 | -680.527 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 7.978 | 13.829 | 10.508 | 90.00 | 120.71 | 90.00 | -84533.873 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21/c (14) | 7.899 | 13.900 | 10.912 | 90.00 | 121.46 | 90.00 | -678.309 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.841 | 13.670 | 11.346 | 90.00 | 125.48 | 90.00 | -680.520 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.782 | 13.869 | 10.724 | 90.00 | 122.00 | 90.00 | -84533.839 kJ/mol | 0.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.981 | 13.892 | 11.092 | 90.00 | 123.34 | 90.00 | -678.281 eV | 0.64% | 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.