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) | 7.842 | 12.127 | 12.973 | 65.76 | 86.43 | 81.31 | - | - | Download CIF |
| MACE | P-1 (2) | 7.811 | 12.010 | 12.617 | 65.24 | 85.61 | 80.33 | -741.290 eV | 0.90% | Download CIF |
| MACE-OFF | P-1 (2) | 7.725 | 11.956 | 12.782 | 65.54 | 87.12 | 81.68 | -83208.092 kJ/mol | 0.85% | Download CIF |
| UMA Best | P-1 (2) | 7.845 | 12.132 | 12.980 | 65.76 | 86.45 | 81.34 | -737.089 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.177 | 11.827 | 12.492 | 63.98 | 85.10 | 79.76 | -741.337 eV | 2.17% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.156 | 11.410 | 12.485 | 113.29 | 90.27 | 97.21 | -83208.118 kJ/mol | 8.51% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.260 | 11.606 | 12.602 | 67.36 | 89.84 | 83.09 | -737.036 eV | 2.71% | 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.