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 | Cc (9) | 5.874 | 12.017 | 10.868 | 90.00 | 94.84 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 5.829 | 11.746 | 10.183 | 90.00 | 91.99 | 90.00 | -497.103 eV | 1.82% | Download CIF |
| MACE-OFF | Cc (9) | 5.868 | 11.734 | 10.487 | 90.00 | 94.09 | 90.00 | -76316.089 kJ/mol | 1.06% | Download CIF |
| UMA Best | Cc (9) | 5.875 | 12.014 | 10.875 | 90.00 | 94.82 | 90.00 | -496.524 eV | 0.02% | Download CIF |
| GAFF+MACE | Cc (9) | 5.864 | 11.539 | 10.627 | 90.00 | 96.35 | 90.00 | -496.969 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 6.057 | 11.101 | 10.663 | 90.00 | 97.05 | 90.00 | -76316.076 kJ/mol | 2.31% | Download CIF |
| GAFF+UMA | Cc (9) | 5.965 | 11.687 | 11.013 | 90.00 | 96.59 | 90.00 | -496.528 eV | 1.10% | 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.