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) | 7.901 | 8.682 | 14.567 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.442 | 10.165 | 12.375 | 90.00 | 90.00 | 90.00 | -613.592 eV | 6.50% | Download CIF |
| MACE-OFF Best | P212121 (19) | 7.896 | 8.728 | 14.700 | 90.00 | 90.00 | 90.00 | -129918.131 kJ/mol | 0.25% | Download CIF |
| UMA | P212121 (19) | 8.129 | 8.910 | 14.943 | 90.00 | 90.00 | 90.00 | -619.522 eV | 1.35% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.449 | 10.129 | 12.424 | 90.00 | 90.00 | 90.00 | -613.574 eV | 6.39% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.333 | 9.879 | 14.777 | 90.00 | 90.00 | 90.00 | -129918.199 kJ/mol | 3.74% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.588 | 9.810 | 15.234 | 90.00 | 90.00 | 90.00 | -619.277 eV | 3.59% | 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.