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) | 6.306 | 10.849 | 12.374 | 107.85 | 98.98 | 103.83 | - | - | Download CIF |
| MACE | P-1 (2) | 6.403 | 10.593 | 12.241 | 107.32 | 98.36 | 103.20 | -509.230 eV | 0.99% | Download CIF |
| MACE-OFF | P-1 (2) | 6.268 | 10.714 | 12.122 | 107.13 | 99.16 | 104.76 | -60156.141 kJ/mol | 0.82% | Download CIF |
| UMA Best | P-1 (2) | 6.313 | 10.858 | 12.382 | 107.87 | 98.93 | 103.89 | -506.809 eV | 0.05% | Download CIF |
| GAFF+MACE | P1 (1) | 6.571 | 10.337 | 12.200 | 107.32 | 97.95 | 102.78 | -509.257 eV | 1.96% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 6.388 | 10.787 | 11.934 | 107.71 | 100.10 | 104.82 | -60156.120 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P1 (1) | 6.440 | 10.881 | 12.104 | 107.74 | 100.01 | 104.54 | -506.777 eV | 0.94% | 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.