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 | P212121 (19) | 6.993 | 13.690 | 25.476 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.221 | 14.259 | 24.687 | 90.00 | 90.00 | 90.00 | -1578.539 eV | 3.05% | Download CIF |
| MACE-OFF | P212121 (19) | 6.922 | 13.457 | 25.249 | 90.00 | 90.00 | 90.00 | -203272.499 kJ/mol | 0.60% | Download CIF |
| UMA Best | P212121 (19) | 6.995 | 13.696 | 25.483 | 90.00 | 90.00 | 90.00 | -1571.902 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.029 | 14.077 | 22.604 | 90.00 | 90.00 | 90.00 | -1577.896 eV | 2.44% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.238 | 13.468 | 23.633 | 90.00 | 90.00 | 90.00 | -203272.192 kJ/mol | 2.06% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.358 | 13.826 | 23.860 | 90.00 | 90.00 | 90.00 | -1571.584 eV | 2.09% | 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.