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) | 12.456 | 5.008 | 13.681 | 90.00 | 96.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.014 | 4.927 | 12.994 | 90.00 | 95.31 | 90.00 | -559.395 eV | 1.92% | Download CIF |
| MACE-OFF | P21/c (14) | 12.258 | 4.924 | 12.717 | 90.00 | 95.62 | 90.00 | -62176.923 kJ/mol | 1.76% | Download CIF |
| UMA Best | P21/c (14) | 12.534 | 4.956 | 13.496 | 90.00 | 92.43 | 90.00 | -558.276 eV | 0.83% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.028 | 4.903 | 13.011 | 90.00 | 94.91 | 90.00 | -559.341 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.539 | 4.909 | 12.655 | 90.00 | 96.48 | 90.00 | -62176.866 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.712 | 4.956 | 13.128 | 90.00 | 95.39 | 90.00 | -558.271 eV | 1.25% | 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.