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) | 5.972 | 18.048 | 19.244 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.795 | 17.216 | 18.844 | 90.00 | 90.00 | 90.00 | -1399.627 eV | 1.61% | Download CIF |
| MACE-OFF | P212121 (19) | 5.782 | 17.582 | 18.703 | 90.00 | 90.00 | 90.00 | -141871.551 kJ/mol | 1.43% | Download CIF |
| UMA Best | P212121 (19) | 5.875 | 17.832 | 19.207 | 90.00 | 90.00 | 90.00 | -1392.233 eV | 0.50% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.769 | 17.481 | 18.767 | 90.00 | 90.00 | 90.00 | -1399.678 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.791 | 17.588 | 18.792 | 90.00 | 90.00 | 90.00 | -141871.516 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.870 | 17.727 | 19.063 | 90.00 | 90.00 | 90.00 | -1392.143 eV | 0.74% | 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.