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) | 12.580 | 8.001 | 15.016 | 90.00 | 110.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.279 | 7.895 | 14.101 | 90.00 | 101.56 | 90.00 | -890.958 eV | 2.49% | Download CIF |
| MACE-OFF | P21/c (14) | 12.220 | 7.795 | 14.659 | 90.00 | 110.54 | 90.00 | -127601.610 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21/c (14) | 12.584 | 8.007 | 15.026 | 90.00 | 110.82 | 90.00 | -885.308 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.575 | 7.913 | 13.618 | 90.00 | 100.06 | 90.00 | -890.951 eV | 2.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.489 | 7.569 | 14.446 | 90.00 | 108.59 | 90.00 | -127601.626 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.625 | 8.000 | 14.918 | 90.00 | 108.29 | 90.00 | -885.275 eV | 0.40% | 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.