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) | 6.152 | 12.148 | 17.817 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.077 | 11.375 | 17.236 | 90.00 | 90.00 | 90.00 | -908.090 eV | 1.81% | Download CIF |
| MACE-OFF | P212121 (19) | 6.028 | 11.797 | 17.662 | 90.00 | 90.00 | 90.00 | -105190.637 kJ/mol | 0.96% | Download CIF |
| UMA | P212121 (19) | 6.110 | 12.020 | 17.728 | 90.00 | 90.00 | 90.00 | -902.355 eV | 0.37% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.054 | 11.481 | 17.613 | 90.00 | 90.00 | 90.00 | -907.905 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.018 | 11.631 | 17.738 | 90.00 | 90.00 | 90.00 | -105190.966 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 6.146 | 11.958 | 17.765 | 90.00 | 90.00 | 90.00 | -902.240 eV | 0.32% | 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.