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 | Pna21 (33) | 14.151 | 5.821 | 21.614 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 12.941 | 6.190 | 21.856 | 90.00 | 90.00 | 90.00 | -1186.152 eV | 2.67% | Download CIF |
| MACE-OFF | Pna21 (33) | 14.043 | 5.533 | 20.999 | 90.00 | 90.00 | 90.00 | -119977.282 kJ/mol | 1.43% | Download CIF |
| UMA Best | Pna21 (33) | 14.084 | 5.781 | 21.471 | 90.00 | 90.00 | 90.00 | -1185.787 eV | 0.30% | Download CIF |
| GAFF+MACE | Pna21 (33) | 14.237 | 5.727 | 21.340 | 90.00 | 90.00 | 90.00 | -1185.801 eV | 0.58% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 14.138 | 5.613 | 20.486 | 90.00 | 90.00 | 90.00 | -119976.978 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | Pna21 (33) | 14.281 | 5.749 | 21.012 | 90.00 | 90.00 | 90.00 | -1185.405 eV | 0.82% | 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.