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 | P212121 (19) | 6.774 | 11.477 | 14.898 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.803 | 11.156 | 14.971 | 90.00 | 90.00 | 90.00 | -798.134 eV | 0.62% | Download CIF |
| MACE-OFF | P212121 (19) | 6.660 | 11.422 | 14.771 | 90.00 | 90.00 | 90.00 | -103474.742 kJ/mol | 0.50% | Download CIF |
| UMA Best | P212121 (19) | 6.784 | 11.493 | 14.922 | 90.00 | 90.00 | 90.00 | -797.649 eV | 0.07% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.750 | 11.239 | 14.936 | 90.00 | 90.00 | 90.00 | -798.012 eV | 0.45% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.591 | 11.594 | 14.578 | 90.00 | 90.00 | 90.00 | -103474.734 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.799 | 11.751 | 14.826 | 90.00 | 90.00 | 90.00 | -797.554 eV | 0.54% | 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.