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 | Pc (7) | 4.056 | 24.123 | 11.903 | 90.00 | 92.28 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 4.096 | 23.623 | 12.190 | 90.00 | 92.45 | 90.00 | -774.029 eV | 0.93% | Download CIF |
| MACE-OFF | Pc (7) | 4.008 | 24.052 | 11.731 | 90.00 | 93.40 | 90.00 | -103351.756 kJ/mol | 0.59% | Download CIF |
| UMA Best | Pc (7) | 4.058 | 24.142 | 11.910 | 90.00 | 92.29 | 90.00 | -775.224 eV | 0.03% | Download CIF |
| GAFF+MACE | Pc (7) | 4.058 | 23.192 | 12.686 | 90.00 | 93.22 | 90.00 | -773.911 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 3.825 | 23.287 | 12.791 | 90.00 | 92.06 | 90.00 | -103351.587 kJ/mol | 2.79% | Download CIF |
| GAFF+UMA | Pc (7) | 3.964 | 23.597 | 12.805 | 90.00 | 92.09 | 90.00 | -774.922 eV | 2.02% | 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.