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) | 6.970 | 8.044 | 11.806 | 87.91 | 79.86 | 81.88 | - | - | Download CIF |
| MACE | P-1 (2) | 6.741 | 8.029 | 11.370 | 86.72 | 79.24 | 83.00 | -434.675 eV | 1.47% | Download CIF |
| MACE-OFF | P-1 (2) | 6.824 | 7.823 | 11.673 | 88.18 | 78.38 | 81.44 | -53667.768 kJ/mol | 1.20% | Download CIF |
| UMA Best | P-1 (2) | 6.978 | 8.047 | 11.821 | 87.90 | 79.82 | 81.85 | -432.531 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.594 | 8.271 | 11.490 | 82.06 | 80.53 | 81.77 | -434.705 eV | 2.43% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.779 | 7.794 | 11.759 | 85.32 | 80.10 | 81.13 | -53667.768 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.932 | 8.037 | 11.924 | 84.65 | 81.00 | 81.03 | -432.517 eV | 0.76% | 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.