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) | 10.110 | 11.449 | 14.007 | 79.04 | 79.75 | 70.44 | - | - | Download CIF |
| MACE | P-1 (2) | 10.084 | 11.380 | 13.833 | 80.83 | 80.94 | 69.97 | -958.262 eV | 0.67% | Download CIF |
| MACE-OFF | P-1 (2) | 9.974 | 11.378 | 13.766 | 79.78 | 80.59 | 70.47 | -120371.879 kJ/mol | 0.76% | Download CIF |
| UMA Best | P-1 (2) | 10.114 | 11.456 | 14.012 | 79.04 | 79.75 | 70.44 | -954.793 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.924 | 11.955 | 14.170 | 80.02 | 77.85 | 67.41 | -957.605 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.334 | 11.744 | 13.655 | 77.23 | 78.84 | 72.10 | -120371.737 kJ/mol | 2.53% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.679 | 11.814 | 13.993 | 76.21 | 76.22 | 68.93 | -954.386 eV | 1.99% | 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.