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 | Pbcn (60) | 10.578 | 14.275 | 12.027 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 10.888 | 14.259 | 11.330 | 90.00 | 90.00 | 90.00 | -1115.013 eV | 1.47% | Download CIF |
| MACE-OFF | Pbcn (60) | 10.660 | 14.412 | 11.738 | 90.00 | 90.00 | 90.00 | -208926.108 kJ/mol | 0.69% | Download CIF |
| UMA Best | Pbcn (60) | 10.699 | 14.473 | 12.175 | 90.00 | 90.00 | 90.00 | -1105.369 eV | 0.63% | Download CIF |
| GAFF+MACE | Pbcn (60) | 10.896 | 14.247 | 11.340 | 90.00 | 90.00 | 90.00 | -1115.010 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 10.744 | 14.408 | 11.673 | 90.00 | 90.00 | 90.00 | -208926.107 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | Pbcn (60) | 10.943 | 14.234 | 12.291 | 90.00 | 90.00 | 90.00 | -1105.080 eV | 0.99% | 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.