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) | 3.713 | 7.405 | 12.464 | 99.77 | 97.34 | 92.64 | - | - | Download CIF |
| MACE | P-1 (2) | 3.869 | 7.258 | 12.770 | 98.36 | 97.15 | 92.18 | -220.833 eV | 1.63% | Download CIF |
| MACE-OFF | P-1 (2) | 3.730 | 7.422 | 12.454 | 99.85 | 96.83 | 92.39 | -34021.219 kJ/mol | 0.21% | Download CIF |
| UMA Best | P-1 (2) | 3.726 | 7.414 | 12.489 | 99.80 | 97.25 | 92.57 | -220.221 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.864 | 7.235 | 12.726 | 95.76 | 98.18 | 91.67 | -220.859 eV | 1.95% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 3.949 | 7.961 | 11.069 | 85.44 | 88.18 | 76.12 | -34021.221 kJ/mol | 7.88% | Download CIF |
| GAFF+UMA | P1 (1) | 3.829 | 7.956 | 11.851 | 92.78 | 91.60 | 102.24 | -220.181 eV | 4.65% | 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.