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) | 3.836 | 10.172 | 11.778 | 96.42 | 93.93 | 96.77 | - | - | Download CIF |
| MACE | P-1 (2) | 3.831 | 9.906 | 11.468 | 94.40 | 93.49 | 92.79 | -305.737 eV | 1.49% | Download CIF |
| MACE-OFF | P-1 (2) | 3.750 | 9.898 | 11.588 | 97.02 | 94.86 | 96.69 | -38118.134 kJ/mol | 1.24% | Download CIF |
| UMA Best | P-1 (2) | 3.837 | 10.181 | 11.795 | 96.42 | 93.97 | 96.75 | -304.411 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.001 | 10.187 | 11.192 | 98.19 | 94.98 | 90.86 | -305.738 eV | 2.38% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 3.822 | 9.930 | 11.420 | 95.92 | 98.76 | 94.84 | -38118.127 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P-1 (2) | 3.854 | 10.505 | 11.703 | 86.99 | 82.67 | 83.51 | -304.277 eV | 3.87% | 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.