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) | 7.270 | 11.060 | 12.270 | 90.00 | 98.80 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 7.193 | 11.007 | 12.217 | 90.00 | 98.48 | 90.00 | -606.483 eV | 0.36% | Download CIF |
| MACE-OFF | P21/c (14) | 7.478 | 10.832 | 11.854 | 90.00 | 97.39 | 90.00 | -120424.585 kJ/mol | 1.52% | Download CIF |
| UMA | P21/c (14) | 7.325 | 11.146 | 12.366 | 90.00 | 98.67 | 90.00 | -602.845 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.057 | 11.156 | 12.140 | 90.00 | 97.24 | 90.00 | -606.472 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.750 | 11.152 | 12.411 | 90.00 | 96.16 | 90.00 | -120424.341 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.215 | 11.456 | 12.220 | 90.00 | 98.44 | 90.00 | -602.782 eV | 0.82% | 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.