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) | 8.358 | 9.707 | 10.232 | 92.54 | 98.66 | 107.01 | - | - | Download CIF |
| MACE | P-1 (2) | 8.247 | 9.661 | 10.081 | 90.60 | 99.44 | 107.17 | -564.186 eV | 0.81% | Download CIF |
| MACE-OFF | P-1 (2) | 8.208 | 9.559 | 10.106 | 93.17 | 97.49 | 106.05 | -62371.534 kJ/mol | 1.01% | Download CIF |
| UMA Best | P-1 (2) | 8.362 | 9.712 | 10.238 | 92.53 | 98.64 | 106.99 | -563.024 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.193 | 9.385 | 10.415 | 85.87 | 75.82 | 74.67 | -564.259 eV | 6.90% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.184 | 9.631 | 9.845 | 95.39 | 94.12 | 105.93 | -62371.569 kJ/mol | 1.89% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.492 | 9.500 | 10.404 | 89.28 | 78.34 | 73.65 | -562.985 eV | 6.17% | 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.