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 | P21/c (14) | 15.304 | 6.536 | 21.749 | 90.00 | 124.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.017 | 6.431 | 21.618 | 90.00 | 124.82 | 90.00 | -1217.342 eV | 0.69% | Download CIF |
| MACE-OFF | P21/c (14) | 15.207 | 6.313 | 21.156 | 90.00 | 126.37 | 90.00 | -130913.185 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 15.296 | 6.534 | 21.620 | 90.00 | 125.70 | 90.00 | -1212.946 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.409 | 5.870 | 22.324 | 90.00 | 123.68 | 90.00 | -1217.149 eV | 2.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.556 | 5.941 | 21.611 | 90.00 | 125.14 | 90.00 | -130912.895 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.685 | 6.061 | 22.057 | 90.00 | 123.65 | 90.00 | -1212.588 eV | 1.97% | 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.