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) | 11.158 | 5.394 | 20.292 | 90.00 | 120.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.484 | 5.338 | 20.110 | 90.00 | 123.58 | 90.00 | -714.291 eV | 1.12% | Download CIF |
| MACE-OFF | P21/c (14) | 11.255 | 5.257 | 19.819 | 90.00 | 121.90 | 90.00 | -99072.741 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 11.153 | 5.393 | 20.279 | 90.00 | 120.26 | 90.00 | -712.389 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.772 | 5.138 | 20.117 | 90.00 | 123.25 | 90.00 | -714.308 eV | 2.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.715 | 3.882 | 21.533 | 90.00 | 108.42 | 90.00 | -99072.415 kJ/mol | 9.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.966 | 4.082 | 21.728 | 90.00 | 108.89 | 90.00 | -711.782 eV | 8.98% | 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.