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) | 7.138 | 12.104 | 26.712 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.910 | 11.933 | 26.386 | 90.00 | 90.00 | 90.00 | -1505.927 eV | 0.97% | Download CIF |
| MACE-OFF | P212121 (19) | 6.902 | 11.889 | 25.515 | 90.00 | 90.00 | 90.00 | -152595.841 kJ/mol | 1.59% | Download CIF |
| UMA Best | P212121 (19) | 7.066 | 12.088 | 26.418 | 90.00 | 90.00 | 90.00 | -1498.785 eV | 0.37% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.063 | 11.947 | 25.703 | 90.00 | 90.00 | 90.00 | -1506.035 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.002 | 11.913 | 25.240 | 90.00 | 90.00 | 90.00 | -152595.809 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.120 | 12.066 | 25.794 | 90.00 | 90.00 | 90.00 | -1498.647 eV | 0.67% | 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.