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) | 13.904 | 4.032 | 15.805 | 90.00 | 122.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.156 | 4.058 | 15.526 | 90.00 | 121.89 | 90.00 | -550.635 eV | 0.74% | Download CIF |
| MACE-OFF | P21/c (14) | 13.684 | 4.019 | 15.519 | 90.00 | 122.47 | 90.00 | -53961.188 kJ/mol | 0.63% | Download CIF |
| UMA Best | P21/c (14) | 13.897 | 4.028 | 15.736 | 90.00 | 122.18 | 90.00 | -547.407 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.885 | 4.561 | 14.687 | 90.00 | 115.36 | 90.00 | -550.304 eV | 5.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.978 | 4.933 | 14.333 | 90.00 | 111.13 | 90.00 | -53960.867 kJ/mol | 9.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.363 | 5.025 | 14.558 | 90.00 | 112.08 | 90.00 | -547.068 eV | 9.42% | 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.