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) | 11.776 | 12.014 | 13.257 | 105.78 | 107.53 | 92.14 | - | - | Download CIF |
| MACE | P-1 (2) | 10.899 | 11.863 | 12.961 | 106.76 | 105.39 | 92.86 | -1119.935 eV | 2.18% | Download CIF |
| MACE-OFF | P-1 (2) | 11.524 | 11.966 | 12.917 | 106.72 | 106.41 | 91.57 | -143149.436 kJ/mol | 1.09% | Download CIF |
| UMA Best | P-1 (2) | 11.645 | 12.035 | 13.177 | 106.38 | 107.34 | 91.84 | -1114.121 eV | 0.42% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.910 | 11.778 | 12.768 | 104.89 | 104.32 | 94.55 | -1119.930 eV | 2.77% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.660 | 11.966 | 12.148 | 106.49 | 95.07 | 100.56 | -143149.632 kJ/mol | 3.62% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.643 | 12.175 | 12.372 | 105.16 | 101.20 | 94.69 | -1114.005 eV | 2.40% | 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.