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) | 9.446 | 14.097 | 17.941 | 90.00 | 115.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.944 | 13.729 | 18.318 | 90.00 | 113.27 | 90.00 | -1466.550 eV | 1.88% | Download CIF |
| MACE-OFF | P21/c (14) | 9.035 | 13.891 | 17.471 | 90.00 | 115.75 | 90.00 | -137917.309 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21/c (14) | 9.235 | 14.154 | 17.894 | 90.00 | 116.14 | 90.00 | -1461.618 eV | 0.54% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.008 | 13.750 | 18.179 | 90.00 | 113.03 | 90.00 | -1466.291 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.882 | 13.787 | 17.877 | 90.00 | 114.68 | 90.00 | -137917.183 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.089 | 13.828 | 18.107 | 90.00 | 114.28 | 90.00 | -1461.530 eV | 1.21% | 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.