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 | P21/c (14) | 12.996 | 10.106 | 12.717 | 90.00 | 110.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.805 | 10.060 | 12.309 | 90.00 | 109.92 | 90.00 | -980.042 eV | 0.90% | Download CIF |
| MACE-OFF | P21/c (14) | 12.823 | 9.963 | 12.556 | 90.00 | 110.37 | 90.00 | -130142.385 kJ/mol | 0.67% | Download CIF |
| UMA Best | P21/c (14) | 12.999 | 10.107 | 12.733 | 90.00 | 110.41 | 90.00 | -974.676 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.705 | 10.095 | 12.274 | 90.00 | 108.66 | 90.00 | -979.991 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.778 | 9.894 | 12.564 | 90.00 | 110.02 | 90.00 | -130142.058 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.899 | 9.874 | 12.792 | 90.00 | 107.84 | 90.00 | -974.648 eV | 0.84% | 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.