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) | 14.731 | 7.767 | 11.569 | 90.00 | 95.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.978 | 7.616 | 11.434 | 90.00 | 96.54 | 90.00 | -855.265 eV | 1.44% | Download CIF |
| MACE-OFF | P21/c (14) | 14.093 | 7.801 | 11.403 | 90.00 | 98.86 | 90.00 | -87077.720 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21/c (14) | 14.618 | 7.781 | 11.501 | 90.00 | 97.00 | 90.00 | -850.792 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.283 | 7.699 | 11.795 | 90.00 | 94.41 | 90.00 | -855.174 eV | 2.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.734 | 7.837 | 11.336 | 90.00 | 95.35 | 90.00 | -87077.886 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.096 | 7.813 | 11.559 | 90.00 | 93.94 | 90.00 | -850.666 eV | 1.00% | 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.