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) | 9.672 | 10.300 | 12.714 | 89.72 | 89.39 | 86.71 | - | - | Download CIF |
| MACE | P-1 (2) | 9.529 | 9.780 | 12.482 | 91.45 | 90.42 | 90.33 | -805.975 eV | 1.98% | Download CIF |
| MACE-OFF | P-1 (2) | 9.239 | 10.298 | 12.352 | 90.23 | 90.32 | 92.65 | -97352.600 kJ/mol | 1.91% | Download CIF |
| UMA Best | P-1 (2) | 9.424 | 10.341 | 12.667 | 89.87 | 88.90 | 87.27 | -803.270 eV | 0.67% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.601 | 9.688 | 12.468 | 89.03 | 89.97 | 89.36 | -805.967 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.331 | 9.971 | 12.373 | 88.95 | 86.90 | 89.72 | -97352.688 kJ/mol | 2.15% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.888 | 9.949 | 12.563 | 87.51 | 89.04 | 87.73 | -803.131 eV | 1.47% | 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.