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 | P41 (76) | 14.144 | 14.144 | 6.220 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P41 (76) | 13.792 | 13.792 | 5.917 | 90.00 | 90.00 | 90.00 | -818.332 eV | 1.64% | Download CIF |
| MACE-OFF | P41 (76) | 13.496 | 13.496 | 6.065 | 90.00 | 90.00 | 90.00 | -85629.057 kJ/mol | 1.94% | Download CIF |
| UMA | P41 (76) | 14.012 | 14.012 | 6.188 | 90.00 | 90.00 | 90.00 | -812.626 eV | 0.40% | Download CIF |
| GAFF+MACE | P41 (76) | 13.717 | 13.717 | 5.958 | 90.00 | 90.00 | 90.00 | -818.234 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | P41 (76) | 13.950 | 13.950 | 6.049 | 90.00 | 90.00 | 90.00 | -85628.672 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA Best | P41 (76) | 14.245 | 14.245 | 6.219 | 90.00 | 90.00 | 90.00 | -812.332 eV | 0.24% | 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.