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) | 7.671 | 8.752 | 16.741 | 96.33 | 93.55 | 95.46 | - | - | Download CIF |
| MACE | P-1 (2) | 7.530 | 8.601 | 16.377 | 95.62 | 94.57 | 95.83 | -708.149 eV | 1.15% | Download CIF |
| MACE-OFF | P-1 (2) | 7.559 | 7.823 | 16.889 | 93.83 | 95.91 | 92.56 | -66472.745 kJ/mol | 2.88% | Download CIF |
| UMA Best | P-1 (2) | 7.631 | 8.658 | 16.796 | 96.56 | 93.18 | 95.10 | -704.248 eV | 0.41% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.298 | 8.211 | 16.846 | 88.79 | 85.79 | 89.53 | -708.143 eV | 3.91% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.273 | 8.148 | 16.944 | 87.45 | 86.58 | 86.50 | -66472.654 kJ/mol | 4.51% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.368 | 8.410 | 17.124 | 88.33 | 85.88 | 87.67 | -704.210 eV | 3.86% | 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.