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) | 10.014 | 10.492 | 12.576 | 84.48 | 88.46 | 88.34 | - | - | Download CIF |
| MACE | P-1 (2) | 9.719 | 9.906 | 12.547 | 83.79 | 87.44 | 88.97 | -790.837 eV | 1.68% | Download CIF |
| MACE-OFF | P-1 (2) | 9.877 | 10.257 | 12.435 | 84.50 | 88.59 | 88.56 | -97497.900 kJ/mol | 0.82% | Download CIF |
| UMA Best | P-1 (2) | 9.882 | 10.341 | 12.506 | 83.94 | 88.42 | 88.45 | -787.951 eV | 0.62% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.854 | 9.988 | 12.219 | 81.88 | 87.35 | 89.91 | -790.867 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.789 | 10.143 | 12.278 | 98.08 | 91.71 | 94.62 | -97498.179 kJ/mol | 3.46% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.951 | 10.374 | 12.278 | 82.57 | 88.36 | 89.88 | -787.813 eV | 1.01% | 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.