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) | 7.469 | 16.615 | 7.392 | 90.00 | 108.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.142 | 17.166 | 7.276 | 90.00 | 109.31 | 90.00 | -597.954 eV | 1.59% | Download CIF |
| MACE-OFF | P21/c (14) | 7.423 | 15.976 | 7.356 | 90.00 | 107.93 | 90.00 | -68524.584 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 7.469 | 16.618 | 7.392 | 90.00 | 108.81 | 90.00 | -595.109 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.122 | 17.678 | 7.053 | 90.00 | 108.61 | 90.00 | -597.959 eV | 2.62% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.537 | 17.235 | 6.833 | 90.00 | 109.36 | 90.00 | -68524.372 kJ/mol | 2.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.508 | 17.566 | 7.088 | 90.00 | 109.32 | 90.00 | -595.008 eV | 1.77% | 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.