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) | 13.432 | 15.771 | 27.911 | 90.00 | 111.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.433 | 15.768 | 27.896 | 90.00 | 111.47 | 90.00 | -3671.651 eV | 0.01% | Download CIF |
| MACE-OFF | P21/c (14) | 13.195 | 15.477 | 27.733 | 90.00 | 110.96 | 90.00 | -359848.725 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21/c (14) | 13.433 | 15.773 | 27.912 | 90.00 | 111.45 | 90.00 | -3663.070 eV | 0.00% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.622 | 15.687 | 28.424 | 90.00 | 112.41 | 90.00 | -3670.463 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.347 | 15.331 | 28.450 | 90.00 | 111.78 | 90.00 | -359847.198 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.583 | 15.769 | 28.384 | 90.00 | 112.01 | 90.00 | -3661.501 eV | 0.52% | 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.