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) | 11.535 | 4.572 | 15.530 | 90.00 | 103.46 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.200 | 4.601 | 15.722 | 90.00 | 105.00 | 90.00 | -573.896 eV | 0.94% | Download CIF |
| MACE-OFF | P21 (4) | 11.239 | 4.487 | 15.478 | 90.00 | 101.89 | 90.00 | -72104.209 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21 (4) | 11.539 | 4.575 | 15.549 | 90.00 | 103.43 | 90.00 | -573.055 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 10.881 | 4.588 | 16.206 | 90.00 | 105.97 | 90.00 | -573.954 eV | 1.96% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.185 | 4.514 | 15.324 | 90.00 | 101.23 | 90.00 | -72104.191 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21 (4) | 11.399 | 4.616 | 15.501 | 90.00 | 102.69 | 90.00 | -573.019 eV | 0.46% | 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.