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) | 7.032 | 15.729 | 20.091 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.879 | 15.306 | 20.115 | 90.00 | 90.00 | 90.00 | -1486.052 eV | 0.83% | Download CIF |
| MACE-OFF | P212121 (19) | 6.966 | 15.508 | 19.875 | 90.00 | 90.00 | 90.00 | -160680.644 kJ/mol | 0.57% | Download CIF |
| UMA Best | P212121 (19) | 7.034 | 15.733 | 20.095 | 90.00 | 90.00 | 90.00 | -1480.073 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.769 | 15.304 | 20.414 | 90.00 | 90.00 | 90.00 | -1486.046 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.904 | 15.345 | 20.224 | 90.00 | 90.00 | 90.00 | -160680.540 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.958 | 15.632 | 20.414 | 90.00 | 90.00 | 90.00 | -1479.812 eV | 0.55% | 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.