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) | 6.059 | 11.598 | 17.253 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.883 | 11.796 | 16.665 | 90.00 | 90.00 | 90.00 | -779.059 eV | 1.34% | Download CIF |
| MACE-OFF | P212121 (19) | 5.987 | 11.030 | 17.287 | 90.00 | 90.00 | 90.00 | -88947.968 kJ/mol | 1.05% | Download CIF |
| UMA Best | P212121 (19) | 6.046 | 11.547 | 17.202 | 90.00 | 90.00 | 90.00 | -776.746 eV | 0.16% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.894 | 11.832 | 16.526 | 90.00 | 90.00 | 90.00 | -779.053 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.905 | 11.354 | 16.636 | 90.00 | 90.00 | 90.00 | -88947.862 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.935 | 11.652 | 16.673 | 90.00 | 90.00 | 90.00 | -776.631 eV | 0.98% | 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.