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 | P63/m (176) | 10.610 | 10.610 | 7.020 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P63/m (176) | 10.494 | 10.494 | 6.459 | 90.00 | 90.00 | 120.00 | -405.625 eV | 1.70% | Download CIF |
| MACE-OFF | P63/m (176) | 10.049 | 10.049 | 5.724 | 90.00 | 90.00 | 120.00 | -39858.577 kJ/mol | 4.84% | Download CIF |
| UMA Best | P63/m (176) | 10.586 | 10.586 | 6.916 | 90.00 | 90.00 | 120.00 | -405.025 eV | 0.32% | Download CIF |
| GAFF+MACE | P63/m (176) | 10.472 | 10.472 | 6.638 | 90.00 | 90.00 | 120.00 | -405.525 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P63/m (176) | 10.420 | 10.420 | 6.658 | 90.00 | 90.00 | 120.00 | -40595.555 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P63/m (176) | 10.527 | 10.527 | 6.912 | 90.00 | 90.00 | 120.00 | -404.995 eV | 0.52% | 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.