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) | 7.822 | 9.732 | 14.206 | 80.18 | 85.75 | 81.06 | - | - | Download CIF |
| MACE | P-1 (2) | 7.685 | 9.527 | 13.892 | 78.27 | 86.16 | 83.26 | -675.107 eV | 1.43% | Download CIF |
| MACE-OFF | P-1 (2) | 7.788 | 9.409 | 13.901 | 81.75 | 86.08 | 81.09 | -78929.318 kJ/mol | 1.16% | Download CIF |
| UMA Best | P-1 (2) | 7.787 | 9.638 | 14.137 | 80.38 | 85.91 | 81.09 | -674.055 eV | 0.35% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.719 | 9.393 | 13.795 | 74.27 | 88.33 | 82.96 | -675.133 eV | 2.24% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.858 | 9.581 | 13.622 | 77.35 | 84.57 | 78.42 | -78929.363 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.985 | 9.745 | 13.845 | 76.95 | 84.14 | 77.91 | -673.901 eV | 1.53% | 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.