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) | 13.242 | 10.181 | 14.547 | 90.00 | 108.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.943 | 10.011 | 14.379 | 90.00 | 108.00 | 90.00 | -1250.223 eV | 0.90% | Download CIF |
| MACE-OFF | P21/c (14) | 12.805 | 9.695 | 14.458 | 90.00 | 107.23 | 90.00 | -135444.364 kJ/mol | 1.57% | Download CIF |
| UMA Best | P21/c (14) | 13.032 | 10.041 | 14.554 | 90.00 | 108.26 | 90.00 | -1247.014 eV | 0.53% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.848 | 10.016 | 14.445 | 90.00 | 107.92 | 90.00 | -1250.326 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.743 | 9.701 | 14.490 | 90.00 | 107.08 | 90.00 | -135444.366 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.951 | 9.901 | 14.747 | 90.00 | 107.43 | 90.00 | -1247.015 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.