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) | 7.274 | 11.903 | 11.808 | 90.00 | 116.67 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 7.274 | 11.903 | 11.808 | 90.00 | 116.67 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 7.043 | 11.395 | 11.260 | 90.00 | 115.19 | 90.00 | -77863.307 kJ/mol | 2.15% | Download CIF |
| UMA | P21/c (14) | 7.277 | 11.905 | 11.814 | 90.00 | 116.67 | 90.00 | -532.290 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.274 | 11.903 | 11.808 | 90.00 | 116.67 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.094 | 11.306 | 11.226 | 90.00 | 114.68 | 90.00 | -77863.305 kJ/mol | 2.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.316 | 11.702 | 11.723 | 90.00 | 115.11 | 90.00 | -532.213 eV | 0.64% | 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.