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) | 7.643 | 9.055 | 10.876 | 84.86 | 72.73 | 77.48 | - | - | Download CIF |
| MACE | P-1 (2) | 7.693 | 8.927 | 10.797 | 86.28 | 73.59 | 79.19 | -483.486 eV | 0.83% | Download CIF |
| MACE-OFF | P-1 (2) | 7.682 | 8.960 | 10.285 | 85.38 | 71.83 | 77.43 | -60983.008 kJ/mol | 1.30% | Download CIF |
| UMA Best | P-1 (2) | 7.568 | 9.022 | 10.864 | 85.29 | 72.81 | 77.87 | -481.917 eV | 0.33% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.805 | 9.084 | 10.095 | 86.06 | 75.30 | 85.82 | -483.466 eV | 2.72% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.730 | 8.980 | 10.105 | 85.18 | 72.17 | 79.57 | -60982.992 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.639 | 8.909 | 10.698 | 84.51 | 73.84 | 80.45 | -481.780 eV | 0.96% | 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.