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) | 6.841 | 10.092 | 15.084 | 83.91 | 78.43 | 72.50 | - | - | Download CIF |
| MACE | P-1 (2) | 6.977 | 9.376 | 15.061 | 85.62 | 77.79 | 68.52 | -645.519 eV | 2.13% | Download CIF |
| MACE-OFF | P-1 (2) | 6.774 | 9.859 | 14.649 | 85.46 | 79.08 | 72.68 | -83573.624 kJ/mol | 1.25% | Download CIF |
| UMA Best | P-1 (2) | 6.828 | 10.006 | 15.037 | 84.29 | 78.88 | 72.79 | -643.196 eV | 0.33% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.121 | 8.816 | 15.473 | 82.91 | 80.81 | 68.77 | -645.637 eV | 3.88% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.812 | 10.110 | 14.186 | 86.74 | 79.41 | 72.58 | -83573.610 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.806 | 10.331 | 14.656 | 89.05 | 80.09 | 73.79 | -643.013 eV | 1.70% | 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.