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) | 8.857 | 11.004 | 19.209 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.726 | 10.987 | 18.339 | 90.00 | 90.00 | 90.00 | -1201.824 eV | 1.03% | Download CIF |
| MACE-OFF | P212121 (19) | 8.587 | 10.883 | 18.713 | 90.00 | 90.00 | 90.00 | -145300.882 kJ/mol | 1.12% | Download CIF |
| UMA Best | P212121 (19) | 8.780 | 11.019 | 19.035 | 90.00 | 90.00 | 90.00 | -1196.615 eV | 0.32% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.780 | 10.967 | 18.226 | 90.00 | 90.00 | 90.00 | -1201.743 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.616 | 10.932 | 18.520 | 90.00 | 90.00 | 90.00 | -145300.823 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.772 | 11.014 | 18.755 | 90.00 | 90.00 | 90.00 | -1196.569 eV | 0.57% | 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.