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) | 15.658 | 10.638 | 11.104 | 90.00 | 98.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.530 | 10.478 | 10.693 | 90.00 | 97.34 | 90.00 | -1267.774 eV | 1.88% | Download CIF |
| MACE-OFF | P21/c (14) | 14.554 | 10.746 | 11.055 | 90.00 | 97.94 | 90.00 | -139229.218 kJ/mol | 1.45% | Download CIF |
| UMA Best | P21/c (14) | 15.637 | 10.621 | 11.085 | 90.00 | 98.18 | 90.00 | -1262.426 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.561 | 10.218 | 10.833 | 90.00 | 93.77 | 90.00 | -1266.125 eV | 2.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.619 | 9.940 | 11.185 | 90.00 | 93.59 | 90.00 | -139227.593 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.375 | 10.015 | 11.163 | 90.00 | 93.61 | 90.00 | -1260.655 eV | 2.26% | 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.