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) | 8.826 | 8.963 | 12.391 | 77.04 | 88.05 | 83.29 | - | - | Download CIF |
| MACE | P-1 (2) | 8.530 | 8.679 | 12.362 | 78.12 | 89.69 | 85.65 | -610.039 eV | 1.59% | Download CIF |
| MACE-OFF | P-1 (2) | 8.581 | 8.634 | 12.174 | 88.92 | 76.84 | 84.27 | -67655.813 kJ/mol | 3.59% | Download CIF |
| UMA Best | P-1 (2) | 8.755 | 8.849 | 12.351 | 77.03 | 88.42 | 83.61 | -607.645 eV | 0.47% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.553 | 8.572 | 12.179 | 100.43 | 92.07 | 91.88 | -610.059 eV | 4.86% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.331 | 8.811 | 11.918 | 90.47 | 100.32 | 94.90 | -67655.791 kJ/mol | 5.31% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.541 | 8.968 | 12.002 | 90.39 | 98.21 | 95.69 | -607.556 eV | 4.40% | 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.