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) | 9.427 | 9.573 | 15.106 | 83.61 | 88.73 | 66.78 | - | - | Download CIF |
| MACE | P-1 (2) | 9.043 | 9.207 | 14.834 | 83.07 | 88.20 | 70.23 | -832.997 eV | 2.03% | Download CIF |
| MACE-OFF | P-1 (2) | 9.124 | 9.279 | 14.729 | 83.67 | 88.94 | 65.86 | -87336.273 kJ/mol | 1.57% | Download CIF |
| UMA Best | P-1 (2) | 9.254 | 9.411 | 15.067 | 83.68 | 88.66 | 66.32 | -828.322 eV | 0.69% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.993 | 9.230 | 14.960 | 79.77 | 85.44 | 70.67 | -832.993 eV | 2.55% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.913 | 9.266 | 14.972 | 78.01 | 85.23 | 67.50 | -87336.220 kJ/mol | 2.50% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.002 | 9.521 | 15.341 | 79.16 | 85.73 | 67.30 | -828.246 eV | 1.84% | 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.