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) | 16.071 | 11.703 | 15.063 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 16.088 | 11.474 | 15.100 | 90.00 | 90.00 | 90.00 | -1902.798 eV | 0.38% | Download CIF |
| MACE-OFF | Pbcn (60) | 15.682 | 11.636 | 14.962 | 90.00 | 90.00 | 90.00 | -203333.866 kJ/mol | 0.61% | Download CIF |
| UMA Best | Pbcn (60) | 16.116 | 11.723 | 15.106 | 90.00 | 90.00 | 90.00 | -1897.391 eV | 0.12% | Download CIF |
| GAFF+MACE | Pbcn (60) | 16.262 | 11.621 | 14.942 | 90.00 | 90.00 | 90.00 | -1902.132 eV | 0.45% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 15.912 | 11.697 | 14.758 | 90.00 | 90.00 | 90.00 | -203333.280 kJ/mol | 0.51% | Download CIF |
| GAFF+UMA | Pbcn (60) | 16.301 | 11.767 | 14.996 | 90.00 | 90.00 | 90.00 | -1897.190 eV | 0.40% | 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.