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) | 6.748 | 17.076 | 7.207 | 90.00 | 119.72 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 6.669 | 16.792 | 7.437 | 90.00 | 119.16 | 90.00 | -492.601 eV | 1.06% | Download CIF |
| MACE-OFF | Pc (7) | 6.648 | 17.037 | 7.145 | 90.00 | 119.59 | 90.00 | -52907.161 kJ/mol | 0.44% | Download CIF |
| UMA Best | Pc (7) | 6.760 | 17.097 | 7.243 | 90.00 | 119.72 | 90.00 | -490.516 eV | 0.13% | Download CIF |
| GAFF+MACE | Pc (7) | 6.694 | 16.781 | 8.569 | 90.00 | 128.90 | 90.00 | -492.521 eV | 4.42% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 6.605 | 16.971 | 8.766 | 90.00 | 130.87 | 90.00 | -52906.802 kJ/mol | 5.10% | Download CIF |
| GAFF+UMA | Pc (7) | 6.779 | 17.102 | 9.015 | 90.00 | 131.60 | 90.00 | -490.233 eV | 5.38% | 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.