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) | 17.956 | 3.716 | 22.062 | 90.00 | 124.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.317 | 3.995 | 21.987 | 90.00 | 126.63 | 90.00 | -841.398 eV | 1.85% | Download CIF |
| MACE-OFF | P21/c (14) | 17.665 | 3.651 | 21.796 | 90.00 | 123.86 | 90.00 | -111223.394 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21/c (14) | 18.064 | 3.755 | 21.965 | 90.00 | 124.85 | 90.00 | -839.419 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.234 | 3.990 | 21.978 | 90.00 | 126.32 | 90.00 | -841.399 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.631 | 3.641 | 21.815 | 90.00 | 123.71 | 90.00 | -111223.396 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.896 | 3.785 | 21.796 | 90.00 | 124.20 | 90.00 | -839.377 eV | 0.59% | 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.