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) | 4.276 | 8.827 | 13.995 | 73.58 | 81.74 | 77.22 | - | - | Download CIF |
| MACE | P-1 (2) | 4.104 | 8.638 | 13.791 | 74.72 | 84.63 | 77.57 | -342.357 eV | 1.68% | Download CIF |
| MACE-OFF | P-1 (2) | 4.172 | 8.490 | 13.397 | 76.29 | 82.31 | 80.38 | -39842.932 kJ/mol | 2.35% | Download CIF |
| UMA Best | P-1 (2) | 4.279 | 8.832 | 14.008 | 73.57 | 81.83 | 77.32 | -340.989 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.768 | 9.533 | 13.486 | 74.96 | 86.81 | 81.26 | -342.203 eV | 4.89% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 3.934 | 9.233 | 13.421 | 103.74 | 94.75 | 101.93 | -39842.787 kJ/mol | 9.07% | Download CIF |
| GAFF+UMA | P-1 (2) | 3.944 | 9.599 | 13.637 | 73.49 | 86.70 | 81.06 | -340.894 eV | 4.00% | 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.