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) | 8.996 | 9.389 | 13.917 | 98.81 | 99.38 | 90.92 | - | - | Download CIF |
| MACE | P-1 (2) | 8.615 | 9.070 | 13.681 | 96.91 | 98.64 | 90.15 | -774.874 eV | 1.87% | Download CIF |
| MACE-OFF | P-1 (2) | 8.858 | 9.376 | 13.601 | 98.20 | 99.79 | 91.00 | -86511.583 kJ/mol | 0.76% | Download CIF |
| UMA Best | P-1 (2) | 8.968 | 9.369 | 13.907 | 98.77 | 99.35 | 91.13 | -770.723 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.581 | 9.061 | 13.674 | 84.27 | 81.83 | 89.57 | -774.897 eV | 4.74% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.843 | 9.383 | 13.582 | 97.94 | 100.05 | 90.68 | -86511.550 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.942 | 9.421 | 13.800 | 98.32 | 99.28 | 91.44 | -770.752 eV | 0.40% | 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.