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) | 6.466 | 16.451 | 17.455 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.357 | 15.695 | 16.823 | 90.00 | 90.00 | 90.00 | -1230.064 eV | 1.65% | Download CIF |
| MACE-OFF | P212121 (19) | 6.325 | 15.924 | 16.879 | 90.00 | 90.00 | 90.00 | -127429.210 kJ/mol | 1.45% | Download CIF |
| UMA Best | P212121 (19) | 6.410 | 16.344 | 17.359 | 90.00 | 90.00 | 90.00 | -1223.558 eV | 0.35% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.397 | 15.680 | 16.761 | 90.00 | 90.00 | 90.00 | -1230.077 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.348 | 16.180 | 16.789 | 90.00 | 90.00 | 90.00 | -127429.158 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.407 | 16.225 | 17.135 | 90.00 | 90.00 | 90.00 | -1223.490 eV | 0.69% | 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.