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) | 8.798 | 11.027 | 30.298 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.711 | 10.850 | 30.207 | 90.00 | 90.00 | 90.00 | -1952.444 eV | 0.48% | Download CIF |
| MACE-OFF | P212121 (19) | 8.596 | 10.583 | 29.926 | 90.00 | 90.00 | 90.00 | -190058.210 kJ/mol | 1.26% | Download CIF |
| UMA Best | P212121 (19) | 8.806 | 10.983 | 30.380 | 90.00 | 90.00 | 90.00 | -1942.992 eV | 0.13% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.467 | 10.868 | 31.078 | 90.00 | 90.00 | 90.00 | -1952.426 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.361 | 10.772 | 31.065 | 90.00 | 90.00 | 90.00 | -190057.909 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.469 | 10.876 | 31.143 | 90.00 | 90.00 | 90.00 | -1942.746 eV | 1.32% | 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.