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) | 9.386 | 9.473 | 13.997 | 90.00 | 104.68 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.252 | 9.326 | 13.977 | 90.00 | 106.28 | 90.00 | -802.318 eV | 0.67% | Download CIF |
| MACE-OFF | P21 (4) | 9.195 | 9.341 | 13.849 | 90.00 | 105.41 | 90.00 | -92468.979 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21 (4) | 9.391 | 9.478 | 14.007 | 90.00 | 104.70 | 90.00 | -797.911 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 8.978 | 9.532 | 14.019 | 90.00 | 107.54 | 90.00 | -802.306 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.978 | 9.522 | 13.896 | 90.00 | 105.47 | 90.00 | -92468.838 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P21 (4) | 9.128 | 9.703 | 14.105 | 90.00 | 105.36 | 90.00 | -797.912 eV | 1.05% | 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.