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 | P-1 (2) | 7.589 | 7.761 | 17.382 | 82.29 | 86.31 | 86.32 | - | - | Download CIF |
| MACE | P-1 (2) | 7.131 | 7.738 | 16.886 | 83.26 | 88.01 | 86.92 | -670.880 eV | 1.83% | Download CIF |
| MACE-OFF | P-1 (2) | 7.407 | 7.516 | 16.747 | 83.44 | 88.31 | 88.03 | -78732.687 kJ/mol | 1.98% | Download CIF |
| UMA Best | P-1 (2) | 7.546 | 7.719 | 17.262 | 82.37 | 86.68 | 86.49 | -668.487 eV | 0.36% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.143 | 7.666 | 16.853 | 84.73 | 87.84 | 87.34 | -670.918 eV | 2.15% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.497 | 7.597 | 16.239 | 86.40 | 89.33 | 86.43 | -78732.659 kJ/mol | 2.32% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.616 | 7.780 | 16.612 | 86.20 | 88.67 | 86.51 | -668.359 eV | 1.44% | 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.