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) | 10.240 | 21.727 | 11.844 | 90.00 | 93.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.116 | 21.647 | 11.527 | 90.00 | 92.76 | 90.00 | -1749.586 eV | 0.77% | Download CIF |
| MACE-OFF | P21/c (14) | 9.560 | 21.488 | 11.772 | 90.00 | 92.68 | 90.00 | -193981.883 kJ/mol | 1.46% | Download CIF |
| UMA Best | P21/c (14) | 10.122 | 21.808 | 11.718 | 90.00 | 93.71 | 90.00 | -1739.795 eV | 0.46% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.082 | 21.682 | 11.517 | 90.00 | 91.44 | 90.00 | -1749.626 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.618 | 21.623 | 11.682 | 90.00 | 90.07 | 90.00 | -193981.910 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.113 | 21.336 | 11.799 | 90.00 | 90.55 | 90.00 | -1739.664 eV | 0.84% | 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.