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 (4) | 8.782 | 8.866 | 12.296 | 90.00 | 103.48 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.696 | 8.739 | 12.221 | 90.00 | 103.45 | 90.00 | -601.856 eV | 0.50% | Download CIF |
| MACE-OFF | P21 (4) | 8.618 | 8.527 | 11.727 | 90.00 | 103.43 | 90.00 | -67754.818 kJ/mol | 1.72% | Download CIF |
| UMA Best | P21 (4) | 8.743 | 8.783 | 12.139 | 90.00 | 103.37 | 90.00 | -600.105 eV | 0.45% | Download CIF |
| GAFF+MACE | P21 (4) | 8.713 | 8.549 | 12.232 | 90.00 | 104.66 | 90.00 | -601.853 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.556 | 8.585 | 11.704 | 90.00 | 102.74 | 90.00 | -67754.822 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P21 (4) | 8.724 | 8.840 | 11.912 | 90.00 | 102.80 | 90.00 | -600.068 eV | 0.74% | 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.