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) | 5.887 | 12.967 | 20.954 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.713 | 12.898 | 20.987 | 90.00 | 90.00 | 90.00 | -1059.724 eV | 0.61% | Download CIF |
| MACE-OFF | P212121 (19) | 5.868 | 12.884 | 19.902 | 90.00 | 90.00 | 90.00 | -136303.318 kJ/mol | 1.00% | Download CIF |
| UMA Best | P212121 (19) | 5.890 | 12.972 | 20.959 | 90.00 | 90.00 | 90.00 | -1054.518 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.709 | 12.940 | 20.942 | 90.00 | 90.00 | 90.00 | -1059.716 eV | 0.55% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.881 | 12.888 | 19.883 | 90.00 | 90.00 | 90.00 | -136303.321 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.889 | 13.089 | 21.002 | 90.00 | 90.00 | 90.00 | -1054.419 eV | 0.20% | 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.