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) | 6.163 | 10.036 | 15.030 | 72.40 | 86.73 | 83.39 | - | - | Download CIF |
| MACE | P-1 (2) | 5.984 | 9.811 | 14.374 | 72.38 | 86.84 | 82.55 | -602.133 eV | 1.67% | Download CIF |
| MACE-OFF | P-1 (2) | 5.966 | 9.693 | 14.611 | 72.20 | 87.73 | 84.94 | -64372.837 kJ/mol | 1.82% | Download CIF |
| UMA Best | P-1 (2) | 6.129 | 9.973 | 14.898 | 72.48 | 86.73 | 83.71 | -598.508 eV | 0.38% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.992 | 9.812 | 14.373 | 71.48 | 86.49 | 82.41 | -602.123 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.959 | 9.670 | 14.630 | 72.07 | 87.48 | 84.47 | -64372.847 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.121 | 9.972 | 14.903 | 72.45 | 86.64 | 83.57 | -598.507 eV | 0.39% | 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.