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) | 6.783 | 11.066 | 13.350 | 70.29 | 87.06 | 84.89 | - | - | Download CIF |
| MACE | P-1 (2) | 6.728 | 11.112 | 13.152 | 72.11 | 86.22 | 81.73 | -657.513 eV | 0.99% | Download CIF |
| MACE-OFF | P-1 (2) | 6.759 | 10.963 | 13.245 | 69.75 | 87.02 | 84.95 | -76661.835 kJ/mol | 0.40% | Download CIF |
| UMA Best | P-1 (2) | 6.785 | 11.072 | 13.357 | 70.30 | 87.06 | 84.89 | -654.368 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.673 | 11.006 | 12.938 | 107.49 | 90.84 | 95.95 | -657.437 eV | 5.69% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.756 | 10.817 | 13.062 | 109.26 | 91.17 | 93.59 | -76661.802 kJ/mol | 5.60% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.781 | 11.074 | 13.140 | 108.77 | 91.89 | 93.60 | -654.372 eV | 5.10% | 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.