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) | 7.258 | 8.867 | 12.947 | 90.59 | 91.87 | 100.49 | - | - | Download CIF |
| MACE | P-1 (2) | 7.017 | 8.692 | 12.661 | 90.90 | 92.06 | 100.88 | -539.891 eV | 1.33% | Download CIF |
| MACE-OFF | P-1 (2) | 7.116 | 8.716 | 12.504 | 90.33 | 92.63 | 101.81 | -69517.084 kJ/mol | 1.40% | Download CIF |
| UMA Best | P-1 (2) | 7.186 | 8.766 | 12.707 | 90.46 | 92.13 | 100.59 | -538.207 eV | 0.71% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.272 | 8.553 | 12.817 | 107.73 | 93.27 | 100.39 | -540.564 eV | 2.52% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.050 | 8.502 | 13.770 | 79.78 | 89.61 | 73.28 | -69516.675 kJ/mol | 5.95% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.168 | 8.573 | 13.968 | 80.01 | 88.53 | 73.66 | -537.774 eV | 5.85% | 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.