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/c (14) | 11.769 | 7.472 | 16.533 | 90.00 | 120.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.881 | 8.689 | 15.782 | 90.00 | 123.07 | 90.00 | -869.968 eV | 5.00% | Download CIF |
| MACE-OFF | P21/c (14) | 11.595 | 7.293 | 16.319 | 90.00 | 120.64 | 90.00 | -109068.887 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 11.748 | 7.501 | 16.425 | 90.00 | 119.94 | 90.00 | -867.230 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.884 | 8.684 | 15.782 | 90.00 | 123.05 | 90.00 | -869.967 eV | 4.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.528 | 7.323 | 16.360 | 90.00 | 120.57 | 90.00 | -109068.878 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.608 | 7.691 | 16.447 | 90.00 | 120.53 | 90.00 | -867.131 eV | 0.84% | 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.