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) | 7.985 | 12.166 | 23.314 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.745 | 11.870 | 22.521 | 90.00 | 90.00 | 90.00 | -1605.446 eV | 1.47% | Download CIF |
| MACE-OFF | P212121 (19) | 7.783 | 11.905 | 23.052 | 90.00 | 90.00 | 90.00 | -177331.725 kJ/mol | 0.97% | Download CIF |
| UMA Best | P212121 (19) | 7.984 | 12.163 | 23.308 | 90.00 | 90.00 | 90.00 | -1595.060 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.912 | 11.974 | 22.744 | 90.00 | 90.00 | 90.00 | -1605.072 eV | 0.82% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.841 | 11.965 | 23.034 | 90.00 | 90.00 | 90.00 | -177331.547 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.005 | 12.240 | 23.133 | 90.00 | 90.00 | 90.00 | -1594.793 eV | 0.27% | 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.