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) | 5.157 | 12.488 | 15.108 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.137 | 12.423 | 15.085 | 90.00 | 90.00 | 90.00 | -689.504 eV | 0.18% | Download CIF |
| MACE-OFF | P212121 (19) | 5.041 | 12.176 | 14.879 | 90.00 | 90.00 | 90.00 | -82814.835 kJ/mol | 1.04% | Download CIF |
| UMA Best | P212121 (19) | 5.158 | 12.493 | 15.111 | 90.00 | 90.00 | 90.00 | -687.561 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.155 | 11.925 | 15.568 | 90.00 | 90.00 | 90.00 | -689.506 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.006 | 11.833 | 15.332 | 90.00 | 90.00 | 90.00 | -82814.809 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.167 | 11.854 | 16.008 | 90.00 | 90.00 | 90.00 | -687.388 eV | 1.87% | 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.