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) | 7.291 | 7.380 | 25.433 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.733 | 7.011 | 25.138 | 90.00 | 90.00 | 90.00 | -903.667 eV | 2.30% | Download CIF |
| MACE-OFF | P212121 (19) | 7.120 | 7.185 | 25.034 | 90.00 | 90.00 | 90.00 | -101971.734 kJ/mol | 1.09% | Download CIF |
| UMA Best | P212121 (19) | 7.226 | 7.358 | 25.361 | 90.00 | 90.00 | 90.00 | -896.384 eV | 0.25% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.696 | 7.010 | 25.355 | 90.00 | 90.00 | 90.00 | -903.672 eV | 2.25% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.176 | 7.227 | 24.396 | 90.00 | 90.00 | 90.00 | -101971.703 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.333 | 7.334 | 24.640 | 90.00 | 90.00 | 90.00 | -896.327 eV | 0.72% | 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.