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) | 7.080 | 8.239 | 12.998 | 105.08 | 92.84 | 109.01 | - | - | Download CIF |
| MACE | P-1 (2) | 6.845 | 8.125 | 13.150 | 105.69 | 94.03 | 107.90 | -467.994 eV | 1.25% | Download CIF |
| MACE-OFF | P-1 (2) | 7.032 | 8.087 | 12.706 | 104.92 | 92.21 | 108.97 | -57093.073 kJ/mol | 0.87% | Download CIF |
| UMA Best | P-1 (2) | 7.086 | 8.246 | 13.009 | 105.06 | 92.84 | 109.03 | -464.563 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.844 | 7.862 | 13.485 | 105.25 | 95.48 | 106.82 | -468.006 eV | 2.41% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.958 | 7.979 | 12.996 | 105.62 | 91.85 | 109.59 | -57093.044 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.053 | 8.134 | 13.396 | 103.74 | 93.34 | 110.49 | -464.432 eV | 1.09% | 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.