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) | 7.388 | 8.105 | 8.340 | 75.79 | 81.83 | 87.69 | - | - | Download CIF |
| MACE | P-1 (2) | 7.001 | 8.082 | 8.253 | 105.30 | 92.34 | 92.90 | -317.360 eV | 5.28% | Download CIF |
| MACE-OFF | P-1 (2) | 7.003 | 8.063 | 8.261 | 75.40 | 82.66 | 86.55 | -40414.814 kJ/mol | 1.33% | Download CIF |
| UMA Best | P-1 (2) | 7.386 | 8.111 | 8.349 | 75.73 | 81.84 | 87.66 | -315.426 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.035 | 8.087 | 8.124 | 75.79 | 89.68 | 84.47 | -317.384 eV | 2.29% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.106 | 8.044 | 8.222 | 74.92 | 80.49 | 85.08 | -40414.815 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.204 | 8.042 | 8.385 | 74.31 | 80.49 | 84.84 | -315.408 eV | 1.16% | 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.