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) | 6.853 | 17.675 | 12.053 | 90.00 | 122.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.673 | 17.522 | 12.094 | 90.00 | 121.19 | 90.00 | -816.184 eV | 0.74% | Download CIF |
| MACE-OFF | P21/c (14) | 6.802 | 17.265 | 11.791 | 90.00 | 121.87 | 90.00 | -89468.906 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 6.816 | 17.614 | 11.935 | 90.00 | 121.91 | 90.00 | -813.280 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.587 | 17.598 | 12.044 | 90.00 | 120.18 | 90.00 | -816.184 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.656 | 17.357 | 11.731 | 90.00 | 120.10 | 90.00 | -89468.879 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.666 | 17.851 | 11.848 | 90.00 | 119.42 | 90.00 | -813.191 eV | 1.16% | 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.