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) | 9.335 | 24.913 | 14.133 | 90.00 | 130.66 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.282 | 24.615 | 13.558 | 90.00 | 130.55 | 90.00 | -1640.542 eV | 0.98% | Download CIF |
| MACE-OFF | P21/c (14) | 9.166 | 24.695 | 13.816 | 90.00 | 131.08 | 90.00 | -183171.368 kJ/mol | 0.86% | Download CIF |
| UMA Best | P21/c (14) | 9.307 | 24.940 | 14.082 | 90.00 | 130.61 | 90.00 | -1631.244 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.411 | 24.166 | 14.100 | 90.00 | 131.86 | 90.00 | -1640.618 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.111 | 24.689 | 13.773 | 90.00 | 130.56 | 90.00 | -183171.353 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.279 | 24.841 | 14.091 | 90.00 | 130.54 | 90.00 | -1631.252 eV | 0.21% | 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.