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) | 6.689 | 7.889 | 14.271 | 76.91 | 81.32 | 83.27 | - | - | Download CIF |
| MACE | P-1 (2) | 6.652 | 7.819 | 14.080 | 75.57 | 80.20 | 81.65 | -480.353 eV | 0.84% | Download CIF |
| MACE-OFF | P-1 (2) | 6.594 | 7.729 | 14.115 | 76.07 | 82.26 | 82.53 | -59182.688 kJ/mol | 0.99% | Download CIF |
| UMA Best | P-1 (2) | 6.694 | 7.895 | 14.285 | 76.88 | 81.35 | 83.24 | -477.872 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.669 | 7.747 | 14.172 | 74.89 | 79.72 | 80.84 | -480.354 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.733 | 7.466 | 14.123 | 77.30 | 81.52 | 80.21 | -59182.738 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.885 | 7.397 | 14.811 | 77.61 | 79.39 | 80.26 | -477.795 eV | 2.68% | 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.