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) | 4.879 | 7.942 | 22.587 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.181 | 7.731 | 22.427 | 90.00 | 90.00 | 90.00 | -561.634 eV | 1.59% | Download CIF |
| MACE-OFF | P212121 (19) | 4.797 | 7.772 | 22.078 | 90.00 | 90.00 | 90.00 | -103213.416 kJ/mol | 1.01% | Download CIF |
| UMA Best | P212121 (19) | 4.948 | 8.030 | 22.996 | 90.00 | 90.00 | 90.00 | -561.145 eV | 0.72% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.222 | 7.733 | 22.285 | 90.00 | 90.00 | 90.00 | -561.635 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.708 | 7.765 | 22.340 | 90.00 | 90.00 | 90.00 | -103213.416 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.804 | 7.900 | 24.340 | 90.00 | 90.00 | 90.00 | -561.051 eV | 1.63% | 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.