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) | 12.820 | 12.922 | 21.701 | 90.00 | 97.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.808 | 12.671 | 20.985 | 90.00 | 97.13 | 90.00 | -2325.571 eV | 0.93% | Download CIF |
| MACE-OFF | P21/c (14) | 12.655 | 12.883 | 21.391 | 90.00 | 96.89 | 90.00 | -261411.746 kJ/mol | 0.56% | Download CIF |
| UMA Best | P21/c (14) | 12.815 | 12.920 | 21.689 | 90.00 | 97.54 | 90.00 | -2313.725 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.639 | 12.906 | 21.217 | 90.00 | 98.20 | 90.00 | -2324.991 eV | 0.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.646 | 12.985 | 21.140 | 90.00 | 97.68 | 90.00 | -261411.489 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.788 | 13.047 | 21.364 | 90.00 | 97.98 | 90.00 | -2313.477 eV | 0.50% | 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.