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) | 6.961 | 12.032 | 16.960 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.912 | 12.046 | 16.334 | 90.00 | 90.00 | 90.00 | -959.992 eV | 0.75% | Download CIF |
| MACE-OFF | P212121 (19) | 6.828 | 11.842 | 16.294 | 90.00 | 90.00 | 90.00 | -103961.635 kJ/mol | 1.24% | Download CIF |
| UMA Best | P212121 (19) | 6.888 | 12.000 | 16.789 | 90.00 | 90.00 | 90.00 | -957.032 eV | 0.39% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.014 | 12.158 | 16.085 | 90.00 | 90.00 | 90.00 | -959.979 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.877 | 11.621 | 16.257 | 90.00 | 90.00 | 90.00 | -103961.518 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.051 | 11.810 | 16.482 | 90.00 | 90.00 | 90.00 | -956.797 eV | 0.99% | 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.