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) | 9.858 | 12.030 | 13.000 | 98.01 | 110.88 | 99.93 | - | - | Download CIF |
| MACE | P-1 (2) | 9.610 | 11.898 | 12.641 | 97.48 | 109.70 | 100.52 | -919.109 eV | 1.28% | Download CIF |
| MACE-OFF | P-1 (2) | 8.845 | 11.430 | 11.689 | 95.65 | 105.42 | 101.26 | -104648.874 kJ/mol | 5.07% | Download CIF |
| UMA Best | P-1 (2) | 9.864 | 12.070 | 13.008 | 98.15 | 110.72 | 100.17 | -915.681 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.606 | 12.059 | 12.304 | 95.80 | 108.90 | 100.84 | -919.795 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.699 | 11.913 | 12.739 | 99.37 | 109.82 | 99.20 | -105587.169 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.980 | 12.098 | 13.104 | 97.17 | 111.85 | 100.92 | -916.540 eV | 0.69% | 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.