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) | 6.856 | 9.943 | 12.068 | 90.67 | 97.15 | 93.84 | - | - | Download CIF |
| MACE | P-1 (2) | 6.443 | 9.842 | 12.052 | 91.96 | 97.81 | 93.38 | -537.280 eV | 1.42% | Download CIF |
| MACE-OFF | P-1 (2) | 6.672 | 9.875 | 11.808 | 90.74 | 95.74 | 94.80 | -76086.875 kJ/mol | 1.15% | Download CIF |
| UMA Best | P-1 (2) | 6.812 | 9.832 | 12.050 | 90.76 | 97.29 | 93.33 | -535.422 eV | 0.39% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.455 | 9.553 | 12.022 | 89.59 | 81.77 | 87.72 | -537.354 eV | 3.78% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.631 | 9.778 | 11.849 | 90.88 | 95.15 | 94.81 | -76086.877 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.790 | 9.812 | 12.130 | 91.64 | 96.72 | 93.46 | -535.372 eV | 0.63% | 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.