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) | 7.896 | 8.478 | 9.779 | 109.09 | 98.03 | 99.96 | - | - | Download CIF |
| MACE | P-1 (2) | 7.633 | 7.974 | 9.479 | 108.40 | 96.54 | 100.39 | -376.999 eV | 2.30% | Download CIF |
| MACE-OFF | P-1 (2) | 7.703 | 8.104 | 9.558 | 109.31 | 97.35 | 101.19 | -50750.001 kJ/mol | 1.72% | Download CIF |
| UMA Best | P-1 (2) | 7.832 | 8.368 | 9.702 | 109.05 | 97.58 | 100.25 | -375.639 eV | 0.55% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.661 | 7.952 | 9.601 | 109.64 | 95.94 | 100.93 | -376.986 eV | 2.17% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.701 | 8.132 | 9.664 | 110.04 | 96.88 | 101.32 | -50749.976 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.841 | 8.314 | 9.812 | 110.23 | 96.43 | 100.89 | -375.608 eV | 0.83% | 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.