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) | 6.319 | 7.526 | 24.150 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.084 | 7.347 | 23.923 | 90.00 | 90.00 | 90.00 | -791.489 eV | 1.17% | Download CIF |
| MACE-OFF | P212121 (19) | 6.205 | 7.308 | 23.350 | 90.00 | 90.00 | 90.00 | -80897.340 kJ/mol | 1.34% | Download CIF |
| UMA Best | P212121 (19) | 6.319 | 7.527 | 24.158 | 90.00 | 90.00 | 90.00 | -788.725 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.064 | 7.198 | 24.155 | 90.00 | 90.00 | 90.00 | -791.125 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.131 | 7.115 | 23.977 | 90.00 | 90.00 | 90.00 | -80897.219 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.227 | 7.275 | 24.356 | 90.00 | 90.00 | 90.00 | -788.640 eV | 0.94% | 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.