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) | 4.790 | 11.345 | 12.061 | 93.47 | 100.36 | 94.02 | - | - | Download CIF |
| MACE | P-1 (2) | 4.764 | 11.318 | 11.978 | 92.32 | 98.93 | 95.40 | -426.716 eV | 0.61% | Download CIF |
| MACE-OFF | P-1 (2) | 4.669 | 11.025 | 11.881 | 92.95 | 100.35 | 91.81 | -51794.817 kJ/mol | 1.39% | Download CIF |
| UMA Best | P-1 (2) | 4.793 | 11.354 | 12.073 | 93.43 | 100.36 | 93.95 | -424.923 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.886 | 11.325 | 11.722 | 90.57 | 98.46 | 96.50 | -426.708 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.507 | 11.586 | 11.653 | 96.23 | 98.88 | 91.77 | -51794.816 kJ/mol | 2.50% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.990 | 11.375 | 11.761 | 96.42 | 93.23 | 100.57 | -424.730 eV | 2.70% | 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.