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) | 8.995 | 13.820 | 18.714 | 100.76 | 90.45 | 107.23 | - | - | Download CIF |
| MACE | P-1 (2) | 8.285 | 14.464 | 17.762 | 99.33 | 90.68 | 105.51 | -1402.669 eV | 3.25% | Download CIF |
| MACE-OFF | P-1 (2) | 8.644 | 13.244 | 18.272 | 100.72 | 90.26 | 105.08 | -155823.042 kJ/mol | 1.96% | Download CIF |
| UMA Best | P-1 (2) | 8.880 | 13.682 | 18.704 | 100.81 | 90.41 | 106.01 | -1394.566 eV | 0.51% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.204 | 14.495 | 17.697 | 79.89 | 89.67 | 75.06 | -1402.802 eV | 8.17% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.482 | 13.219 | 18.716 | 101.77 | 90.40 | 101.74 | -155822.904 kJ/mol | 2.28% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.742 | 13.496 | 18.821 | 101.47 | 90.50 | 103.60 | -1394.498 eV | 1.36% | 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.