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) | 10.750 | 11.068 | 11.274 | 93.51 | 108.51 | 105.88 | - | - | Download CIF |
| MACE | P-1 (2) | 10.659 | 10.941 | 11.178 | 92.74 | 109.57 | 106.24 | -835.581 eV | 0.68% | Download CIF |
| MACE-OFF | P-1 (2) | 10.569 | 10.637 | 10.977 | 94.42 | 105.80 | 108.56 | -91441.912 kJ/mol | 1.95% | Download CIF |
| UMA Best | P-1 (2) | 10.699 | 11.069 | 11.169 | 93.70 | 108.55 | 105.82 | -832.094 eV | 0.26% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.941 | 10.977 | 11.101 | 113.49 | 92.34 | 107.47 | -835.663 eV | 4.18% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.656 | 10.667 | 10.889 | 95.96 | 106.56 | 106.59 | -91441.882 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.908 | 11.020 | 11.091 | 95.58 | 106.96 | 106.66 | -832.017 eV | 0.99% | 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.