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) | 6.092 | 19.191 | 12.193 | 90.00 | 114.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.006 | 18.802 | 12.266 | 90.00 | 115.66 | 90.00 | -861.778 eV | 0.76% | Download CIF |
| MACE-OFF | P21/c (14) | 6.022 | 18.482 | 12.183 | 90.00 | 116.69 | 90.00 | -99548.562 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21/c (14) | 6.064 | 19.190 | 12.198 | 90.00 | 114.97 | 90.00 | -860.241 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.618 | 21.568 | 11.302 | 90.00 | 116.68 | 90.00 | -861.805 eV | 4.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.746 | 20.392 | 11.324 | 90.00 | 116.25 | 90.00 | -99548.556 kJ/mol | 3.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.785 | 20.951 | 11.542 | 90.00 | 116.33 | 90.00 | -860.227 eV | 3.41% | 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.