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) | 7.915 | 11.806 | 14.883 | 81.09 | 82.47 | 77.92 | - | - | Download CIF |
| MACE | P-1 (2) | 7.769 | 11.705 | 14.438 | 80.28 | 83.81 | 78.77 | -918.981 eV | 1.23% | Download CIF |
| MACE-OFF | P-1 (2) | 7.642 | 11.488 | 13.153 | 89.48 | 80.46 | 75.24 | -101022.191 kJ/mol | 4.17% | Download CIF |
| UMA Best | P-1 (2) | 7.885 | 11.790 | 14.627 | 81.22 | 82.24 | 77.67 | -914.495 eV | 0.43% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.803 | 11.698 | 14.459 | 78.52 | 82.92 | 78.89 | -918.908 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.751 | 11.782 | 14.317 | 79.67 | 81.88 | 77.86 | -101952.556 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.884 | 11.838 | 14.652 | 80.67 | 82.51 | 78.11 | -914.398 eV | 0.43% | 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.