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) | 10.500 | 26.299 | 10.793 | 90.00 | 108.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.417 | 26.165 | 10.739 | 90.00 | 108.88 | 90.00 | -1903.886 eV | 0.30% | Download CIF |
| MACE-OFF | P21/c (14) | 10.349 | 25.828 | 10.627 | 90.00 | 108.65 | 90.00 | -216430.001 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21/c (14) | 10.502 | 26.303 | 10.795 | 90.00 | 108.89 | 90.00 | -1895.027 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.375 | 26.083 | 10.648 | 90.00 | 108.97 | 90.00 | -1903.899 eV | 0.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.496 | 25.773 | 10.422 | 90.00 | 107.71 | 90.00 | -216429.927 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.638 | 26.183 | 10.556 | 90.00 | 107.91 | 90.00 | -1894.918 eV | 0.75% | 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.