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 (4) | 12.688 | 5.810 | 15.281 | 90.00 | 107.21 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 12.700 | 5.683 | 15.150 | 90.00 | 108.35 | 90.00 | -744.314 eV | 0.63% | Download CIF |
| MACE-OFF | P21 (4) | 12.497 | 5.657 | 15.158 | 90.00 | 107.29 | 90.00 | -81185.753 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21 (4) | 12.695 | 5.813 | 15.291 | 90.00 | 107.22 | 90.00 | -740.527 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 12.746 | 5.614 | 15.220 | 90.00 | 108.39 | 90.00 | -744.319 eV | 0.82% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 12.500 | 5.638 | 15.196 | 90.00 | 107.15 | 90.00 | -81185.754 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P21 (4) | 12.670 | 5.761 | 15.339 | 90.00 | 106.91 | 90.00 | -740.506 eV | 0.26% | 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.