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) | 8.666 | 13.956 | 27.365 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.672 | 13.632 | 27.054 | 90.00 | 90.00 | 90.00 | -2315.325 eV | 0.59% | Download CIF |
| MACE-OFF | P212121 (19) | 8.567 | 13.498 | 27.179 | 90.00 | 90.00 | 90.00 | -243120.545 kJ/mol | 0.85% | Download CIF |
| UMA Best | P212121 (19) | 8.704 | 14.087 | 27.457 | 90.00 | 90.00 | 90.00 | -2311.838 eV | 0.29% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.566 | 13.936 | 26.915 | 90.00 | 90.00 | 90.00 | -2316.855 eV | 0.49% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.787 | 13.239 | 27.119 | 90.00 | 90.00 | 90.00 | -243120.493 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.576 | 14.316 | 27.346 | 90.00 | 90.00 | 90.00 | -2311.597 eV | 0.61% | 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.