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 | P212121 (19) | 6.360 | 11.477 | 16.677 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.998 | 11.116 | 16.581 | 90.00 | 90.00 | 90.00 | -832.704 eV | 1.57% | Download CIF |
| MACE-OFF | P212121 (19) | 6.095 | 11.155 | 16.404 | 90.00 | 90.00 | 90.00 | -105932.166 kJ/mol | 1.44% | Download CIF |
| UMA Best | P212121 (19) | 6.298 | 11.359 | 16.623 | 90.00 | 90.00 | 90.00 | -829.444 eV | 0.39% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.014 | 11.121 | 16.467 | 90.00 | 90.00 | 90.00 | -832.706 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.099 | 11.175 | 16.285 | 90.00 | 90.00 | 90.00 | -105932.156 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.290 | 11.490 | 16.402 | 90.00 | 90.00 | 90.00 | -829.280 eV | 0.48% | 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.