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) | 9.552 | 11.770 | 18.885 | 74.78 | 88.70 | 88.68 | - | - | Download CIF |
| MACE | P-1 (2) | 9.310 | 11.159 | 19.312 | 74.04 | 89.71 | 89.46 | -1383.535 eV | 1.90% | Download CIF |
| MACE-OFF | P-1 (2) | 9.495 | 11.299 | 18.461 | 102.91 | 90.29 | 90.92 | -180927.935 kJ/mol | 4.10% | Download CIF |
| UMA Best | P-1 (2) | 9.558 | 11.763 | 18.887 | 74.72 | 88.72 | 88.68 | -1378.849 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.367 | 11.025 | 19.187 | 75.57 | 88.54 | 88.34 | -1383.443 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.516 | 11.144 | 18.606 | 78.08 | 89.42 | 88.53 | -180927.879 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.593 | 11.450 | 19.081 | 75.65 | 89.02 | 88.47 | -1378.825 eV | 0.83% | 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.