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 | P21/c (14) | 12.745 | 8.223 | 14.887 | 90.00 | 120.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.974 | 8.500 | 14.606 | 90.00 | 122.78 | 90.00 | -933.284 eV | 1.42% | Download CIF |
| MACE-OFF | P21/c (14) | 12.730 | 8.465 | 13.765 | 90.00 | 118.39 | 90.00 | -141693.035 kJ/mol | 1.93% | Download CIF |
| UMA Best | P21/c (14) | 12.793 | 8.257 | 14.950 | 90.00 | 120.22 | 90.00 | -930.239 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.266 | 8.379 | 14.219 | 90.00 | 122.27 | 90.00 | -933.227 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.827 | 8.424 | 13.820 | 90.00 | 119.05 | 90.00 | -141693.014 kJ/mol | 1.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.574 | 7.901 | 15.299 | 90.00 | 123.08 | 90.00 | -930.073 eV | 2.47% | 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.