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 | P21/c (14) | 9.739 | 14.681 | 11.462 | 90.00 | 92.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.679 | 14.678 | 10.153 | 90.00 | 94.11 | 90.00 | -1032.834 eV | 2.15% | Download CIF |
| MACE-OFF | P21/c (14) | 9.635 | 14.526 | 11.214 | 90.00 | 92.64 | 90.00 | -124100.793 kJ/mol | 0.72% | Download CIF |
| UMA Best | P21/c (14) | 9.743 | 14.687 | 11.463 | 90.00 | 92.57 | 90.00 | -1030.499 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.139 | 15.268 | 10.716 | 90.00 | 97.35 | 90.00 | -1032.632 eV | 3.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.353 | 13.052 | 12.559 | 90.00 | 91.72 | 90.00 | -124100.299 kJ/mol | 4.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.341 | 13.493 | 12.604 | 90.00 | 92.25 | 90.00 | -1029.874 eV | 3.72% | 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.