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 | C2/c (15) | 18.415 | 14.302 | 15.181 | 90.00 | 99.05 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 18.522 | 13.968 | 14.906 | 90.00 | 100.64 | 90.00 | -2642.660 eV | 0.94% | Download CIF |
| MACE-OFF | C2/c (15) | 18.364 | 14.237 | 14.966 | 90.00 | 99.26 | 90.00 | -318418.821 kJ/mol | 0.38% | Download CIF |
| UMA Best | C2/c (15) | 18.418 | 14.305 | 15.183 | 90.00 | 99.05 | 90.00 | -2633.123 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 18.822 | 13.850 | 14.647 | 90.00 | 101.80 | 90.00 | -2643.088 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 17.514 | 14.699 | 14.911 | 90.00 | 99.22 | 90.00 | -318418.689 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | C2/c (15) | 17.776 | 14.933 | 15.015 | 90.00 | 98.99 | 90.00 | -2632.616 eV | 1.50% | 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.