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) | 5.404 | 6.148 | 7.602 | 78.89 | 81.99 | 72.36 | - | - | Download CIF |
| MACE | P-1 (2) | 5.358 | 5.815 | 7.429 | 79.14 | 82.73 | 69.17 | -148.691 eV | 1.81% | Download CIF |
| MACE-OFF | P-1 (2) | 5.261 | 5.881 | 7.116 | 81.03 | 85.84 | 73.00 | -14460.747 kJ/mol | 2.85% | Download CIF |
| UMA Best | P-1 (2) | 5.367 | 6.115 | 7.562 | 78.94 | 82.03 | 72.31 | -148.272 eV | 0.31% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.369 | 5.901 | 7.082 | 81.49 | 85.01 | 70.86 | -148.619 eV | 2.58% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.303 | 5.939 | 7.023 | 81.70 | 85.85 | 73.83 | -14460.741 kJ/mol | 2.90% | Download CIF |
| GAFF+UMA | P1 (1) | 5.426 | 6.126 | 7.254 | 81.29 | 84.60 | 74.33 | -148.259 eV | 1.54% | 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.