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) | 5.572 | 14.765 | 11.482 | 90.00 | 106.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.678 | 12.988 | 11.073 | 90.00 | 95.28 | 90.00 | -576.874 eV | 3.91% | Download CIF |
| MACE-OFF | P21/c (14) | 5.604 | 14.596 | 11.206 | 90.00 | 107.01 | 90.00 | -84305.723 kJ/mol | 0.78% | Download CIF |
| UMA Best | P21/c (14) | 5.602 | 14.944 | 11.564 | 90.00 | 105.93 | 90.00 | -576.412 eV | 0.42% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.687 | 12.987 | 11.040 | 90.00 | 95.49 | 90.00 | -576.857 eV | 3.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.665 | 14.696 | 11.079 | 90.00 | 107.12 | 90.00 | -84305.630 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.734 | 15.671 | 11.194 | 90.00 | 107.38 | 90.00 | -576.341 eV | 2.05% | 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.