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) | 8.801 | 9.790 | 11.268 | 66.75 | 83.71 | 75.70 | - | - | Download CIF |
| MACE | P-1 (2) | 8.654 | 9.741 | 10.929 | 67.42 | 84.18 | 77.20 | -564.482 eV | 1.11% | Download CIF |
| MACE-OFF | P-1 (2) | 8.594 | 9.517 | 10.757 | 67.92 | 85.55 | 77.35 | -59412.822 kJ/mol | 2.04% | Download CIF |
| UMA Best | P-1 (2) | 8.743 | 9.721 | 11.114 | 66.83 | 83.70 | 75.90 | -562.259 eV | 0.48% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.817 | 9.860 | 10.557 | 70.66 | 83.99 | 74.84 | -564.315 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.716 | 9.743 | 10.528 | 70.29 | 83.62 | 74.61 | -59412.750 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.825 | 9.928 | 10.714 | 70.06 | 83.47 | 73.86 | -562.139 eV | 1.60% | 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.