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) | 16.006 | 16.565 | 17.963 | 105.86 | 104.05 | 110.92 | - | - | Download CIF |
| MACE | P-1 (2) | 15.863 | 16.178 | 18.019 | 106.08 | 103.57 | 111.00 | -2552.470 eV | 0.66% | Download CIF |
| MACE-OFF | P-1 (2) | 15.722 | 16.028 | 17.934 | 105.94 | 104.52 | 109.64 | -298767.742 kJ/mol | 1.03% | Download CIF |
| UMA Best | P-1 (2) | 16.012 | 16.569 | 17.972 | 105.86 | 104.04 | 110.94 | -2547.145 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 15.730 | 15.940 | 17.821 | 104.78 | 104.36 | 110.66 | -2552.746 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 15.477 | 16.041 | 17.821 | 105.39 | 105.22 | 109.39 | -298767.697 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P-1 (2) | 15.929 | 16.493 | 17.997 | 105.05 | 104.57 | 110.79 | -2546.815 eV | 0.32% | 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.