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) | 11.131 | 16.910 | 13.628 | 90.00 | 120.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.099 | 16.866 | 13.595 | 90.00 | 120.73 | 90.00 | -1504.210 eV | 0.13% | Download CIF |
| MACE-OFF | P21/c (14) | 11.044 | 16.335 | 13.348 | 90.00 | 121.17 | 90.00 | -158336.565 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 11.132 | 16.913 | 13.632 | 90.00 | 120.75 | 90.00 | -1497.590 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.802 | 16.858 | 13.717 | 90.00 | 121.78 | 90.00 | -1504.208 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.782 | 16.589 | 13.481 | 90.00 | 121.26 | 90.00 | -158336.489 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.872 | 17.156 | 13.738 | 90.00 | 121.66 | 90.00 | -1497.432 eV | 0.85% | 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.