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 | P-1 (2) | 11.066 | 11.956 | 11.970 | 114.36 | 113.63 | 91.31 | - | - | Download CIF |
| MACE | P-1 (2) | 10.981 | 11.546 | 11.785 | 111.51 | 91.76 | 114.73 | -412.507 eV | 5.42% | Download CIF |
| MACE-OFF Best | P-1 (2) | 10.936 | 11.918 | 12.008 | 114.38 | 91.16 | 113.61 | -51521.960 kJ/mol | 4.45% | Download CIF |
| UMA | P-1 (2) | 8.890 | 10.425 | 11.596 | 64.96 | 72.24 | 75.77 | -411.959 eV | 15.78% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.765 | 8.850 | 11.772 | 106.53 | 94.22 | 103.17 | -413.445 eV | 11.69% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.663 | 11.855 | 12.096 | 64.47 | 89.60 | 65.58 | -51521.958 kJ/mol | 10.15% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.938 | 10.915 | 11.858 | 63.26 | 70.43 | 73.66 | -411.895 eV | 15.18% | 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.