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 | Pnma (62) | 17.447 | 6.625 | 7.767 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 17.154 | 7.014 | 7.466 | 90.00 | 90.00 | 90.00 | -575.842 eV | 1.91% | Download CIF |
| MACE-OFF | Pnma (62) | 16.957 | 6.649 | 7.813 | 90.00 | 90.00 | 90.00 | -76102.706 kJ/mol | 0.63% | Download CIF |
| UMA Best | Pnma (62) | 17.500 | 6.707 | 7.766 | 90.00 | 90.00 | 90.00 | -576.771 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.139 | 17.880 | 9.397 | 90.00 | 129.53 | 90.00 | -575.925 eV | 45.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.684 | 16.840 | 10.005 | 90.00 | 128.86 | 90.00 | -76102.750 kJ/mol | 44.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.861 | 17.836 | 9.925 | 90.00 | 130.63 | 90.00 | -576.649 eV | 46.71% | 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.