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) | 8.505 | 22.795 | 10.420 | 90.00 | 111.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.376 | 22.900 | 10.272 | 90.00 | 111.30 | 90.00 | -1292.143 eV | 0.58% | Download CIF |
| MACE-OFF | P21/c (14) | 8.257 | 22.394 | 10.293 | 90.00 | 111.71 | 90.00 | -128827.561 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21/c (14) | 8.507 | 22.806 | 10.422 | 90.00 | 111.49 | 90.00 | -1286.631 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.269 | 23.886 | 10.086 | 90.00 | 112.36 | 90.00 | -1291.975 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.204 | 23.625 | 10.141 | 90.00 | 112.83 | 90.00 | -128827.394 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.371 | 23.784 | 10.166 | 90.00 | 112.51 | 90.00 | -1286.537 eV | 1.49% | 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.