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) | 6.920 | 16.655 | 18.415 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.545 | 16.898 | 18.158 | 90.00 | 90.00 | 90.00 | -1478.875 eV | 1.38% | Download CIF |
| MACE-OFF | P212121 (19) | 6.825 | 16.405 | 18.128 | 90.00 | 90.00 | 90.00 | -170471.196 kJ/mol | 0.74% | Download CIF |
| UMA Best | P212121 (19) | 6.921 | 16.660 | 18.420 | 90.00 | 90.00 | 90.00 | -1475.899 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.460 | 16.974 | 18.361 | 90.00 | 90.00 | 90.00 | -1478.805 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.644 | 16.522 | 18.428 | 90.00 | 90.00 | 90.00 | -170471.205 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.558 | 17.253 | 18.680 | 90.00 | 90.00 | 90.00 | -1475.731 eV | 1.71% | 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.