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) | 16.946 | 7.778 | 10.601 | 90.00 | 96.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.832 | 7.695 | 10.584 | 90.00 | 97.27 | 90.00 | -983.904 eV | 0.36% | Download CIF |
| MACE-OFF | P21/c (14) | 16.824 | 7.708 | 10.291 | 90.00 | 98.40 | 90.00 | -106232.976 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 16.998 | 7.799 | 10.625 | 90.00 | 96.80 | 90.00 | -979.225 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.730 | 7.668 | 10.624 | 90.00 | 97.90 | 90.00 | -983.915 eV | 0.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.004 | 7.707 | 10.288 | 90.00 | 98.81 | 90.00 | -106232.930 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.339 | 7.785 | 10.479 | 90.00 | 96.91 | 90.00 | -979.177 eV | 0.61% | 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.