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) | 11.282 | 13.033 | 10.162 | 90.00 | 98.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.744 | 12.941 | 9.765 | 90.00 | 96.02 | 90.00 | -929.068 eV | 1.79% | Download CIF |
| MACE-OFF | P21/c (14) | 11.056 | 12.382 | 9.948 | 90.00 | 98.57 | 90.00 | -129607.005 kJ/mol | 1.52% | Download CIF |
| UMA Best | P21/c (14) | 11.289 | 13.037 | 10.164 | 90.00 | 98.49 | 90.00 | -922.626 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.981 | 12.674 | 9.677 | 90.00 | 96.36 | 90.00 | -928.449 eV | 1.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.986 | 12.641 | 9.822 | 90.00 | 97.12 | 90.00 | -129606.957 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.390 | 12.902 | 10.140 | 90.00 | 98.87 | 90.00 | -922.638 eV | 0.40% | 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.