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) | 5.283 | 5.704 | 12.088 | 88.05 | 85.97 | 81.39 | - | - | Download CIF |
| MACE | P-1 (2) | 5.326 | 5.334 | 11.548 | 87.89 | 88.41 | 78.74 | -228.303 eV | 2.45% | Download CIF |
| MACE-OFF | P-1 (2) | 5.177 | 5.627 | 11.765 | 88.61 | 86.50 | 82.03 | -29785.772 kJ/mol | 1.17% | Download CIF |
| UMA Best | P-1 (2) | 5.297 | 5.716 | 12.115 | 87.87 | 85.86 | 81.46 | -227.219 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.110 | 6.437 | 12.850 | 93.71 | 92.17 | 107.18 | -228.312 eV | 10.38% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.245 | 6.568 | 12.799 | 100.31 | 99.09 | 99.28 | -29785.608 kJ/mol | 10.79% | Download CIF |
| GAFF+UMA | P1 (1) | 4.371 | 6.626 | 13.233 | 76.22 | 81.28 | 80.39 | -227.107 eV | 8.78% | 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.