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) | 9.537 | 10.980 | 19.739 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.597 | 10.740 | 18.128 | 90.00 | 90.00 | 90.00 | -1325.371 eV | 1.83% | Download CIF |
| MACE-OFF | P212121 (19) | 9.382 | 10.708 | 19.330 | 90.00 | 90.00 | 90.00 | -145825.544 kJ/mol | 1.03% | Download CIF |
| UMA Best | P212121 (19) | 9.543 | 10.983 | 19.739 | 90.00 | 90.00 | 90.00 | -1319.002 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.568 | 10.727 | 18.149 | 90.00 | 90.00 | 90.00 | -1325.365 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.341 | 10.784 | 18.944 | 90.00 | 90.00 | 90.00 | -145825.476 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.356 | 11.133 | 19.134 | 90.00 | 90.00 | 90.00 | -1318.596 eV | 1.06% | 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.