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) | 5.091 | 11.529 | 17.179 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.098 | 11.454 | 16.951 | 90.00 | 90.00 | 90.00 | -696.679 eV | 0.35% | Download CIF |
| MACE-OFF | P212121 (19) | 4.978 | 11.249 | 17.259 | 90.00 | 90.00 | 90.00 | -82402.590 kJ/mol | 0.85% | Download CIF |
| UMA Best | P212121 (19) | 5.114 | 11.578 | 17.235 | 90.00 | 90.00 | 90.00 | -693.272 eV | 0.20% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.158 | 11.077 | 17.455 | 90.00 | 90.00 | 90.00 | -696.783 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.990 | 11.030 | 17.378 | 90.00 | 90.00 | 90.00 | -82402.421 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.137 | 11.481 | 17.482 | 90.00 | 90.00 | 90.00 | -693.005 eV | 0.51% | 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.