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) | 10.049 | 8.888 | 9.517 | 90.00 | 95.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.370 | 7.589 | 9.616 | 90.00 | 97.77 | 90.00 | -526.792 eV | 5.00% | Download CIF |
| MACE-OFF | P21/c (14) | 10.009 | 9.188 | 7.973 | 90.00 | 98.02 | 90.00 | -90095.219 kJ/mol | 3.55% | Download CIF |
| UMA Best | P21/c (14) | 10.047 | 8.887 | 9.512 | 90.00 | 95.60 | 90.00 | -524.373 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.367 | 7.591 | 9.614 | 90.00 | 97.76 | 90.00 | -526.792 eV | 4.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.931 | 8.862 | 9.289 | 90.00 | 97.55 | 90.00 | -90389.526 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.533 | 8.732 | 9.409 | 90.00 | 94.99 | 90.00 | -524.405 eV | 1.35% | 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.