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) | 7.724 | 11.093 | 16.085 | 79.07 | 85.89 | 72.74 | - | - | Download CIF |
| MACE | P-1 (2) | 7.475 | 11.058 | 15.844 | 81.41 | 84.89 | 72.08 | -811.406 eV | 1.21% | Download CIF |
| MACE-OFF | P-1 (2) | 7.518 | 10.920 | 15.963 | 79.71 | 86.99 | 73.36 | -103696.806 kJ/mol | 1.05% | Download CIF |
| UMA Best | P-1 (2) | 7.628 | 11.011 | 16.022 | 78.96 | 86.15 | 72.85 | -808.291 eV | 0.44% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.314 | 11.059 | 15.941 | 79.98 | 84.92 | 71.69 | -811.439 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.476 | 10.897 | 15.950 | 78.71 | 86.45 | 73.20 | -103696.868 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.500 | 10.993 | 16.452 | 77.42 | 85.03 | 72.53 | -808.119 eV | 1.27% | 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.