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 (4) | 5.667 | 10.404 | 19.157 | 90.00 | 94.73 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.754 | 10.233 | 18.833 | 90.00 | 93.47 | 90.00 | -771.930 eV | 0.93% | Download CIF |
| MACE-OFF | P21 (4) | 5.523 | 10.241 | 18.937 | 90.00 | 95.99 | 90.00 | -94576.812 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21 (4) | 5.670 | 10.409 | 19.174 | 90.00 | 94.78 | 90.00 | -769.235 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 5.013 | 11.393 | 18.389 | 90.00 | 93.96 | 90.00 | -771.837 eV | 4.25% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.160 | 11.493 | 18.094 | 90.00 | 90.19 | 90.00 | -94576.618 kJ/mol | 4.58% | Download CIF |
| GAFF+UMA | P21 (4) | 5.117 | 11.621 | 18.463 | 90.00 | 91.59 | 90.00 | -769.011 eV | 4.46% | 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.