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) | 5.843 | 7.177 | 14.405 | 87.86 | 88.44 | 80.50 | - | - | Download CIF |
| MACE | P-1 (2) | 5.892 | 7.828 | 13.659 | 91.04 | 95.80 | 104.35 | -349.306 eV | 5.70% | Download CIF |
| MACE-OFF Best | P-1 (2) | 5.808 | 7.228 | 14.381 | 87.97 | 87.75 | 80.47 | -68251.822 kJ/mol | 0.32% | Download CIF |
| UMA | P-1 (2) | 5.914 | 7.276 | 14.550 | 87.95 | 88.33 | 80.57 | -350.975 eV | 0.63% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.891 | 7.837 | 13.653 | 91.30 | 95.35 | 104.49 | -349.306 eV | 5.72% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 5.838 | 7.276 | 14.143 | 89.29 | 84.87 | 79.08 | -68251.800 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P1 (1) | 5.994 | 7.356 | 14.250 | 89.02 | 86.43 | 78.11 | -350.898 eV | 1.54% | 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.