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) | 11.030 | 12.704 | 14.648 | 90.00 | 100.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.006 | 12.633 | 14.595 | 90.00 | 100.53 | 90.00 | -1371.129 eV | 0.19% | Download CIF |
| MACE-OFF | P21/c (14) | 10.860 | 12.562 | 14.298 | 90.00 | 100.29 | 90.00 | -158017.741 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21/c (14) | 11.033 | 12.710 | 14.653 | 90.00 | 100.56 | 90.00 | -1368.446 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.129 | 12.665 | 14.506 | 90.00 | 101.93 | 90.00 | -1371.046 eV | 0.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.875 | 12.604 | 14.163 | 90.00 | 99.93 | 90.00 | -158017.744 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.198 | 12.889 | 14.565 | 90.00 | 101.38 | 90.00 | -1368.311 eV | 0.67% | 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.