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 | P212121 (19) | 7.472 | 14.311 | 16.155 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.365 | 14.062 | 16.016 | 90.00 | 90.00 | 90.00 | -1116.554 eV | 0.67% | Download CIF |
| MACE-OFF | P212121 (19) | 7.194 | 14.232 | 16.164 | 90.00 | 90.00 | 90.00 | -148644.013 kJ/mol | 0.72% | Download CIF |
| UMA Best | P212121 (19) | 7.431 | 14.333 | 16.196 | 90.00 | 90.00 | 90.00 | -1113.696 eV | 0.16% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.340 | 14.066 | 15.910 | 90.00 | 90.00 | 90.00 | -1116.571 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.168 | 14.193 | 16.164 | 90.00 | 90.00 | 90.00 | -148644.042 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.404 | 14.447 | 16.126 | 90.00 | 90.00 | 90.00 | -1113.593 eV | 0.34% | 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.