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) | 7.363 | 12.326 | 14.602 | 76.47 | 80.49 | 81.30 | - | - | Download CIF |
| MACE | P-1 (2) | 7.410 | 12.114 | 14.425 | 77.17 | 81.50 | 80.48 | -886.133 eV | 0.83% | Download CIF |
| MACE-OFF | P-1 (2) | 7.270 | 11.986 | 14.382 | 75.92 | 80.02 | 82.33 | -91854.992 kJ/mol | 1.11% | Download CIF |
| UMA Best | P-1 (2) | 7.396 | 12.308 | 14.606 | 76.31 | 80.48 | 81.24 | -883.521 eV | 0.12% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.411 | 12.009 | 14.427 | 78.98 | 83.87 | 80.99 | -886.124 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.257 | 11.906 | 14.357 | 76.89 | 80.84 | 82.66 | -91854.989 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.384 | 12.195 | 14.641 | 77.89 | 83.02 | 81.85 | -883.433 eV | 0.68% | 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.