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) | 7.407 | 17.273 | 8.337 | 90.00 | 123.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.230 | 17.179 | 8.123 | 90.00 | 123.56 | 90.00 | -630.373 eV | 0.92% | Download CIF |
| MACE-OFF | P21/c (14) | 7.186 | 16.790 | 8.077 | 90.00 | 121.44 | 90.00 | -75973.345 kJ/mol | 1.68% | Download CIF |
| UMA Best | P21/c (14) | 7.376 | 17.267 | 8.308 | 90.00 | 123.48 | 90.00 | -628.353 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.181 | 17.486 | 8.046 | 90.00 | 123.41 | 90.00 | -630.326 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.333 | 16.646 | 7.976 | 90.00 | 121.96 | 90.00 | -75973.328 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.431 | 16.846 | 8.185 | 90.00 | 120.85 | 90.00 | -628.156 eV | 1.02% | 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.