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) | 11.638 | 7.179 | 17.956 | 90.00 | 129.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.734 | 7.096 | 17.325 | 90.00 | 128.60 | 90.00 | -774.684 eV | 0.96% | Download CIF |
| MACE-OFF | P21/c (14) | 11.563 | 7.035 | 17.537 | 90.00 | 129.00 | 90.00 | -98076.001 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 11.675 | 7.196 | 17.996 | 90.00 | 129.13 | 90.00 | -772.619 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.243 | 7.551 | 16.505 | 90.00 | 128.66 | 90.00 | -774.899 eV | 2.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.431 | 7.096 | 17.091 | 90.00 | 128.17 | 90.00 | -98075.980 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.484 | 7.271 | 17.447 | 90.00 | 126.57 | 90.00 | -772.547 eV | 1.14% | 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.