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) | 6.956 | 21.369 | 11.831 | 90.00 | 117.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.854 | 20.683 | 11.448 | 90.00 | 117.92 | 90.00 | -1000.589 eV | 1.32% | Download CIF |
| MACE-OFF | P21/c (14) | 6.545 | 21.034 | 11.500 | 90.00 | 117.25 | 90.00 | -110020.780 kJ/mol | 1.77% | Download CIF |
| UMA Best | P21/c (14) | 6.957 | 21.378 | 11.837 | 90.00 | 117.87 | 90.00 | -996.632 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.725 | 20.744 | 11.142 | 90.00 | 118.35 | 90.00 | -1000.765 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.472 | 21.010 | 11.655 | 90.00 | 118.54 | 90.00 | -110020.773 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.670 | 21.326 | 11.823 | 90.00 | 117.31 | 90.00 | -996.551 eV | 0.78% | 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.