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) | 9.321 | 10.529 | 13.773 | 101.26 | 102.73 | 109.34 | - | - | Download CIF |
| MACE | P-1 (2) | 9.315 | 10.291 | 12.919 | 98.11 | 102.87 | 113.71 | -740.077 eV | 2.13% | Download CIF |
| MACE-OFF | P-1 (2) | 9.177 | 9.955 | 13.342 | 99.68 | 102.07 | 110.44 | -88174.626 kJ/mol | 2.00% | Download CIF |
| UMA Best | P-1 (2) | 9.302 | 10.489 | 13.742 | 101.22 | 102.65 | 109.37 | -737.681 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.404 | 10.338 | 12.755 | 97.51 | 102.69 | 114.62 | -740.089 eV | 2.52% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.359 | 9.823 | 13.336 | 99.68 | 101.88 | 111.19 | -88174.621 kJ/mol | 2.11% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.452 | 10.354 | 13.313 | 100.98 | 101.61 | 110.92 | -737.585 eV | 1.35% | 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.