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) | 7.341 | 7.748 | 24.434 | 92.52 | 93.54 | 99.98 | - | - | Download CIF |
| MACE | P-1 (2) | 7.317 | 7.662 | 23.781 | 95.01 | 93.47 | 101.84 | -853.499 eV | 1.09% | Download CIF |
| MACE-OFF | P-1 (2) | 7.194 | 7.583 | 23.887 | 90.17 | 93.97 | 100.91 | -121301.426 kJ/mol | 1.40% | Download CIF |
| UMA Best | P-1 (2) | 7.343 | 7.750 | 24.458 | 92.48 | 93.55 | 99.97 | -848.347 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.434 | 7.513 | 24.504 | 93.08 | 93.26 | 99.47 | -852.046 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.067 | 8.535 | 22.571 | 85.56 | 84.87 | 82.64 | -121300.893 kJ/mol | 6.64% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.145 | 9.256 | 22.141 | 86.02 | 83.31 | 84.30 | -847.347 eV | 8.25% | 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.