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 | C2/c (15) | 14.855 | 5.941 | 28.617 | 90.00 | 105.00 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 14.218 | 5.879 | 29.185 | 90.00 | 102.53 | 90.00 | -1597.227 eV | 1.45% | Download CIF |
| MACE-OFF | C2/c (15) | 14.638 | 5.907 | 27.478 | 90.00 | 104.03 | 90.00 | -250299.150 kJ/mol | 1.09% | Download CIF |
| UMA Best | C2/c (15) | 15.050 | 5.963 | 29.147 | 90.00 | 104.64 | 90.00 | -1589.650 eV | 0.62% | Download CIF |
| GAFF+MACE | C2/c (15) | 14.236 | 5.861 | 29.257 | 90.00 | 102.85 | 90.00 | -1597.214 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 14.771 | 5.919 | 27.481 | 90.00 | 105.32 | 90.00 | -250299.148 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | C2/c (15) | 15.592 | 5.950 | 28.207 | 90.00 | 101.64 | 90.00 | -1589.315 eV | 1.40% | 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.