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) | 6.005 | 7.821 | 26.944 | 90.00 | 102.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.042 | 7.749 | 25.963 | 90.00 | 98.10 | 90.00 | -858.595 eV | 1.28% | Download CIF |
| MACE-OFF | P21/c (14) | 5.984 | 7.259 | 26.487 | 90.00 | 102.61 | 90.00 | -103593.091 kJ/mol | 1.54% | Download CIF |
| UMA Best | P21/c (14) | 5.972 | 7.762 | 26.908 | 90.00 | 102.72 | 90.00 | -854.524 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.023 | 7.847 | 25.773 | 90.00 | 96.76 | 90.00 | -858.626 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.051 | 7.196 | 26.415 | 90.00 | 102.50 | 90.00 | -103593.066 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.026 | 7.712 | 26.622 | 90.00 | 101.91 | 90.00 | -854.534 eV | 0.55% | 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.