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) | 7.032 | 7.620 | 14.190 | 98.05 | 97.06 | 109.47 | - | - | Download CIF |
| MACE | P-1 (2) | 7.564 | 7.565 | 13.618 | 96.31 | 94.41 | 112.83 | -466.956 eV | 2.77% | Download CIF |
| MACE-OFF Best | P-1 (2) | 7.066 | 7.609 | 14.111 | 97.34 | 97.22 | 109.66 | -61848.574 kJ/mol | 0.30% | Download CIF |
| UMA | P-1 (2) | 7.184 | 7.687 | 14.340 | 97.82 | 97.58 | 109.73 | -465.478 eV | 0.78% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.470 | 7.574 | 13.356 | 93.50 | 97.09 | 108.89 | -466.895 eV | 2.60% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.170 | 7.535 | 13.969 | 97.37 | 96.82 | 109.05 | -61848.579 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.285 | 7.503 | 14.496 | 99.51 | 99.63 | 105.98 | -465.440 eV | 1.91% | 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.