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) | 15.481 | 5.908 | 23.352 | 90.00 | 95.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.014 | 5.617 | 22.583 | 90.00 | 92.85 | 90.00 | -1409.066 eV | 2.12% | Download CIF |
| MACE-OFF | P21/c (14) | 14.904 | 5.578 | 22.953 | 90.00 | 95.65 | 90.00 | -129343.069 kJ/mol | 1.85% | Download CIF |
| UMA Best | P21/c (14) | 15.429 | 5.787 | 23.332 | 90.00 | 95.34 | 90.00 | -1401.776 eV | 0.43% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.846 | 5.627 | 22.911 | 90.00 | 94.54 | 90.00 | -1408.803 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.044 | 5.631 | 23.375 | 90.00 | 95.69 | 90.00 | -129342.900 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.231 | 5.725 | 23.476 | 90.00 | 95.80 | 90.00 | -1401.773 eV | 0.90% | 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.