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) | 7.300 | 5.783 | 28.394 | 90.00 | 92.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.231 | 5.738 | 27.954 | 90.00 | 92.23 | 90.00 | -830.007 eV | 0.55% | Download CIF |
| MACE-OFF | P21/c (14) | 6.862 | 5.670 | 28.059 | 90.00 | 93.03 | 90.00 | -88646.505 kJ/mol | 1.59% | Download CIF |
| UMA Best | P21/c (14) | 7.248 | 5.724 | 28.213 | 90.00 | 92.39 | 90.00 | -828.188 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.153 | 5.738 | 27.795 | 90.00 | 92.50 | 90.00 | -829.860 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.867 | 5.668 | 28.132 | 90.00 | 92.24 | 90.00 | -88646.478 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.188 | 5.753 | 28.293 | 90.00 | 91.82 | 90.00 | -828.088 eV | 0.45% | 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.