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) | 6.664 | 20.678 | 8.839 | 90.00 | 120.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.608 | 20.533 | 8.801 | 90.00 | 120.93 | 90.00 | -672.782 eV | 0.34% | Download CIF |
| MACE-OFF | P21/c (14) | 6.549 | 19.800 | 8.764 | 90.00 | 120.41 | 90.00 | -76498.705 kJ/mol | 1.17% | Download CIF |
| UMA Best | P21/c (14) | 6.667 | 20.683 | 8.845 | 90.00 | 120.78 | 90.00 | -670.882 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.494 | 20.506 | 8.227 | 90.00 | 115.44 | 90.00 | -672.827 eV | 2.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.672 | 20.247 | 8.198 | 90.00 | 116.82 | 90.00 | -76498.739 kJ/mol | 1.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.569 | 20.932 | 8.275 | 90.00 | 116.40 | 90.00 | -670.765 eV | 1.91% | 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.