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) | 11.970 | 14.330 | 10.150 | 90.00 | 94.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.055 | 14.035 | 9.631 | 90.00 | 93.28 | 90.00 | -1249.506 eV | 1.45% | Download CIF |
| MACE-OFF | P21/c (14) | 11.922 | 13.920 | 9.959 | 90.00 | 95.51 | 90.00 | -128897.388 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21/c (14) | 12.014 | 14.340 | 10.113 | 90.00 | 94.77 | 90.00 | -1243.050 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.023 | 14.230 | 9.684 | 90.00 | 93.30 | 90.00 | -1249.198 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.895 | 13.991 | 9.914 | 90.00 | 94.52 | 90.00 | -128897.346 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.982 | 14.551 | 9.973 | 90.00 | 93.68 | 90.00 | -1243.000 eV | 0.67% | 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.