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) | 11.629 | 14.384 | 11.773 | 90.00 | 107.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.846 | 14.042 | 11.338 | 90.00 | 108.48 | 90.00 | -1302.144 eV | 1.37% | Download CIF |
| MACE-OFF | P21/c (14) | 11.414 | 14.305 | 11.575 | 90.00 | 108.73 | 90.00 | -141476.665 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 11.634 | 14.389 | 11.778 | 90.00 | 107.97 | 90.00 | -1298.213 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.868 | 14.094 | 11.308 | 90.00 | 108.90 | 90.00 | -1302.140 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.412 | 14.265 | 11.576 | 90.00 | 109.20 | 90.00 | -141476.683 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.667 | 14.442 | 11.816 | 90.00 | 108.72 | 90.00 | -1298.142 eV | 0.25% | 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.