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) | 6.960 | 8.479 | 17.162 | 82.28 | 78.77 | 75.60 | - | - | Download CIF |
| MACE | P-1 (2) | 7.030 | 8.321 | 17.033 | 91.96 | 101.88 | 104.89 | -649.833 eV | 6.35% | Download CIF |
| MACE-OFF | P-1 (2) | 6.903 | 8.457 | 16.830 | 82.40 | 78.63 | 74.98 | -70736.544 kJ/mol | 0.58% | Download CIF |
| UMA Best | P-1 (2) | 6.963 | 8.483 | 17.170 | 82.30 | 78.77 | 75.60 | -647.788 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.126 | 8.280 | 16.765 | 90.86 | 101.62 | 105.99 | -649.861 eV | 6.90% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.799 | 8.590 | 16.441 | 91.30 | 101.81 | 105.09 | -70736.548 kJ/mol | 7.00% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.872 | 8.701 | 16.728 | 83.06 | 78.57 | 75.54 | -647.696 eV | 1.17% | 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.