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 | Pbcn (60) | 10.460 | 13.833 | 15.156 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 10.123 | 13.413 | 14.782 | 90.00 | 90.00 | 90.00 | -1387.049 eV | 1.45% | Download CIF |
| MACE-OFF | Pbcn (60) | 9.827 | 13.921 | 14.896 | 90.00 | 90.00 | 90.00 | -157528.404 kJ/mol | 1.40% | Download CIF |
| UMA Best | Pbcn (60) | 10.437 | 13.810 | 15.129 | 90.00 | 90.00 | 90.00 | -1377.801 eV | 0.09% | Download CIF |
| GAFF+MACE | Pbcn (60) | 10.049 | 13.495 | 14.823 | 90.00 | 90.00 | 90.00 | -1387.029 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 11.272 | 12.217 | 15.049 | 90.00 | 90.00 | 90.00 | -157527.282 kJ/mol | 3.36% | Download CIF |
| GAFF+UMA | Pbcn (60) | 11.424 | 12.588 | 15.086 | 90.00 | 90.00 | 90.00 | -1377.078 eV | 3.11% | 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.