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) | 6.677 | 12.193 | 19.643 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.751 | 11.931 | 18.158 | 90.00 | 90.00 | 90.00 | -1066.569 eV | 1.80% | Download CIF |
| MACE-OFF | P212121 (19) | 6.547 | 11.826 | 18.975 | 90.00 | 90.00 | 90.00 | -118735.464 kJ/mol | 1.39% | Download CIF |
| UMA Best | P212121 (19) | 6.685 | 12.097 | 19.559 | 90.00 | 90.00 | 90.00 | -1061.253 eV | 0.22% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.719 | 12.018 | 18.145 | 90.00 | 90.00 | 90.00 | -1066.553 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.457 | 12.102 | 19.173 | 90.00 | 90.00 | 90.00 | -118735.370 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.477 | 12.360 | 19.560 | 90.00 | 90.00 | 90.00 | -1061.168 eV | 0.80% | 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.