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) | 9.908 | 14.668 | 17.891 | 69.41 | 78.80 | 74.68 | - | - | Download CIF |
| MACE | P-1 (2) | 9.684 | 14.289 | 17.353 | 69.85 | 79.17 | 74.90 | -1521.242 eV | 1.41% | Download CIF |
| MACE-OFF | P-1 (2) | 9.618 | 14.083 | 17.245 | 69.13 | 79.71 | 76.65 | -158488.370 kJ/mol | 2.05% | Download CIF |
| UMA Best | P-1 (2) | 9.800 | 14.519 | 17.711 | 69.53 | 78.78 | 74.98 | -1511.728 eV | 0.56% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.707 | 14.030 | 17.360 | 70.05 | 80.32 | 76.38 | -1521.167 eV | 1.92% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.623 | 14.008 | 17.343 | 68.95 | 79.65 | 76.79 | -158488.361 kJ/mol | 2.06% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.799 | 14.316 | 17.742 | 69.48 | 78.85 | 75.46 | -1511.748 eV | 0.81% | 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.