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) | 6.216 | 9.782 | 19.388 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.051 | 9.400 | 18.814 | 90.00 | 90.00 | 90.00 | -793.301 eV | 1.59% | Download CIF |
| MACE-OFF | P212121 (19) | 6.046 | 9.665 | 19.189 | 90.00 | 90.00 | 90.00 | -93151.126 kJ/mol | 0.83% | Download CIF |
| UMA Best | P212121 (19) | 6.219 | 9.787 | 19.400 | 90.00 | 90.00 | 90.00 | -787.633 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.155 | 9.721 | 18.257 | 90.00 | 90.00 | 90.00 | -793.074 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.207 | 9.937 | 18.393 | 90.00 | 90.00 | 90.00 | -93151.039 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.359 | 10.072 | 18.673 | 90.00 | 90.00 | 90.00 | -787.441 eV | 1.49% | 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.