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) | 6.660 | 6.985 | 11.672 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 6.570 | 6.994 | 11.705 | 90.00 | 90.00 | 90.00 | -357.798 eV | 0.29% | Download CIF |
| MACE-OFF | P212121 (19) | 6.405 | 6.877 | 11.685 | 90.00 | 90.00 | 90.00 | -65175.123 kJ/mol | 0.91% | Download CIF |
| UMA | P212121 (19) | 6.554 | 6.963 | 11.647 | 90.00 | 90.00 | 90.00 | -357.512 eV | 0.35% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.531 | 6.985 | 11.606 | 90.00 | 90.00 | 90.00 | -357.782 eV | 0.42% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.369 | 6.839 | 11.710 | 90.00 | 90.00 | 90.00 | -65175.075 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.593 | 6.930 | 11.617 | 90.00 | 90.00 | 90.00 | -357.398 eV | 0.38% | 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.