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) | 3.704 | 10.750 | 17.531 | 98.17 | 94.55 | 92.66 | - | - | Download CIF |
| MACE | P-1 (2) | 3.576 | 11.802 | 17.094 | 80.48 | 89.14 | 84.09 | -450.582 eV | 5.55% | Download CIF |
| MACE-OFF | P-1 (2) | 3.888 | 10.084 | 17.480 | 84.79 | 85.63 | 88.44 | -65392.484 kJ/mol | 4.37% | Download CIF |
| UMA Best | P-1 (2) | 3.711 | 10.759 | 17.538 | 98.16 | 94.58 | 92.64 | -446.859 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.557 | 12.196 | 16.533 | 78.14 | 88.83 | 88.81 | -450.669 eV | 6.59% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 3.782 | 10.302 | 17.232 | 86.73 | 89.08 | 87.10 | -65392.459 kJ/mol | 3.41% | Download CIF |
| GAFF+UMA | P-1 (2) | 3.804 | 10.960 | 17.685 | 99.61 | 91.03 | 94.24 | -446.777 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.