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 | P212121 (19) | 5.778 | 6.578 | 15.347 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.401 | 5.746 | 14.871 | 90.00 | 90.00 | 90.00 | -352.448 eV | 3.71% | Download CIF |
| MACE-OFF | P212121 (19) | 5.813 | 6.550 | 15.003 | 90.00 | 90.00 | 90.00 | -54814.830 kJ/mol | 0.55% | Download CIF |
| UMA Best | P212121 (19) | 5.801 | 6.613 | 15.451 | 90.00 | 90.00 | 90.00 | -348.822 eV | 0.27% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.709 | 6.286 | 14.389 | 90.00 | 90.00 | 90.00 | -351.831 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.714 | 6.734 | 14.893 | 90.00 | 90.00 | 90.00 | -54814.775 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.766 | 6.839 | 15.077 | 90.00 | 90.00 | 90.00 | -348.756 eV | 0.99% | 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.