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) | 5.134 | 6.114 | 21.059 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.159 | 6.047 | 20.757 | 90.00 | 90.00 | 90.00 | -440.293 eV | 0.51% | Download CIF |
| MACE-OFF | P212121 (19) | 5.293 | 5.905 | 20.015 | 90.00 | 90.00 | 90.00 | -61789.641 kJ/mol | 1.91% | Download CIF |
| UMA Best | P212121 (19) | 5.141 | 6.122 | 21.086 | 90.00 | 90.00 | 90.00 | -439.481 eV | 0.06% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.253 | 5.938 | 20.754 | 90.00 | 90.00 | 90.00 | -440.325 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.231 | 5.952 | 20.146 | 90.00 | 90.00 | 90.00 | -61789.626 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.919 | 6.257 | 21.771 | 90.00 | 90.00 | 90.00 | -439.383 eV | 1.65% | 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.