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) | 6.061 | 8.373 | 31.221 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.281 | 7.953 | 31.772 | 90.00 | 90.00 | 90.00 | -1059.163 eV | 1.73% | Download CIF |
| MACE-OFF | P212121 (19) | 6.033 | 8.218 | 30.222 | 90.00 | 90.00 | 90.00 | -103766.743 kJ/mol | 0.92% | Download CIF |
| UMA Best | P212121 (19) | 6.064 | 8.376 | 31.237 | 90.00 | 90.00 | 90.00 | -1053.567 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.654 | 8.213 | 33.828 | 90.00 | 90.00 | 90.00 | -1058.412 eV | 2.83% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.447 | 8.348 | 33.313 | 90.00 | 90.00 | 90.00 | -103766.245 kJ/mol | 2.86% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.717 | 8.380 | 33.737 | 90.00 | 90.00 | 90.00 | -1052.624 eV | 2.30% | 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.