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) | 8.019 | 10.471 | 13.007 | 68.61 | 84.56 | 75.18 | - | - | Download CIF |
| MACE | P-1 (2) | 8.026 | 10.510 | 13.042 | 68.38 | 84.81 | 76.40 | -654.371 eV | 0.28% | Download CIF |
| MACE-OFF | P-1 (2) | 7.749 | 10.144 | 12.783 | 69.41 | 83.62 | 75.76 | -67153.948 kJ/mol | 1.59% | Download CIF |
| UMA Best | P-1 (2) | 8.024 | 10.478 | 13.016 | 68.60 | 84.56 | 75.18 | -652.995 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.725 | 10.520 | 12.931 | 70.06 | 86.56 | 72.72 | -654.186 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.634 | 10.289 | 12.889 | 70.95 | 85.91 | 72.44 | -67153.880 kJ/mol | 1.84% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.862 | 10.547 | 12.958 | 70.24 | 86.59 | 72.78 | -652.937 eV | 1.07% | 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.