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) | 8.269 | 11.452 | 11.660 | 68.90 | 80.78 | 75.39 | - | - | Download CIF |
| MACE | P-1 (2) | 8.231 | 11.431 | 11.547 | 69.16 | 80.91 | 75.27 | -657.843 eV | 0.31% | Download CIF |
| MACE-OFF | P-1 (2) | 8.222 | 11.356 | 11.370 | 68.14 | 76.18 | 79.77 | -100434.820 kJ/mol | 1.55% | Download CIF |
| UMA Best | P-1 (2) | 8.272 | 11.465 | 11.663 | 69.01 | 80.80 | 75.57 | -654.749 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.032 | 11.429 | 11.678 | 69.39 | 75.68 | 78.76 | -657.675 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.981 | 11.190 | 11.733 | 68.10 | 77.33 | 77.48 | -100434.780 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.070 | 11.537 | 11.816 | 68.96 | 76.70 | 78.07 | -654.605 eV | 1.38% | 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.