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) | 4.544 | 11.373 | 13.188 | 90.00 | 92.50 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 4.331 | 11.673 | 13.296 | 90.00 | 96.41 | 90.00 | -449.225 eV | 1.72% | Download CIF |
| MACE-OFF | Pc (7) | 4.269 | 11.736 | 13.038 | 90.00 | 92.40 | 90.00 | -54807.489 kJ/mol | 1.74% | Download CIF |
| UMA Best | Pc (7) | 4.554 | 11.401 | 13.146 | 90.00 | 92.68 | 90.00 | -448.074 eV | 0.15% | Download CIF |
| GAFF+MACE | Pc (7) | 4.346 | 11.782 | 12.933 | 90.00 | 92.27 | 90.00 | -449.795 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 4.297 | 11.497 | 13.079 | 90.00 | 90.57 | 90.00 | -54807.966 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | Pc (7) | 4.597 | 11.388 | 12.819 | 90.00 | 90.08 | 90.00 | -448.540 eV | 0.91% | 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.