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 | Pnma (62) | 11.952 | 6.255 | 11.708 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 12.159 | 6.229 | 11.779 | 90.00 | 90.00 | 90.00 | -554.940 eV | 0.46% | Download CIF |
| MACE-OFF | Pnma (62) | 11.632 | 5.892 | 11.684 | 90.00 | 90.00 | 90.00 | -83764.483 kJ/mol | 1.45% | Download CIF |
| UMA Best | Pnma (62) | 12.029 | 6.276 | 11.775 | 90.00 | 90.00 | 90.00 | -555.861 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.812 | 12.188 | 11.787 | 90.00 | 108.70 | 90.00 | -554.989 eV | 24.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.291 | 11.481 | 12.272 | 90.00 | 113.99 | 90.00 | -83764.396 kJ/mol | 24.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.659 | 11.867 | 12.437 | 90.00 | 113.60 | 90.00 | -555.601 eV | 25.56% | 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.