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 | P212121 (19) | 7.874 | 12.601 | 23.086 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.697 | 12.166 | 22.955 | 90.00 | 90.00 | 90.00 | -1471.450 eV | 1.04% | Download CIF |
| MACE-OFF | P212121 (19) | 7.619 | 12.423 | 22.928 | 90.00 | 90.00 | 90.00 | -176373.628 kJ/mol | 0.89% | Download CIF |
| UMA Best | P212121 (19) | 7.876 | 12.606 | 23.093 | 90.00 | 90.00 | 90.00 | -1462.345 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.863 | 12.094 | 22.682 | 90.00 | 90.00 | 90.00 | -1471.323 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.685 | 12.329 | 22.991 | 90.00 | 90.00 | 90.00 | -176373.540 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.981 | 12.550 | 22.967 | 90.00 | 90.00 | 90.00 | -1462.220 eV | 0.38% | 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.