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) | 16.095 | 7.308 | 16.445 | 90.00 | 109.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.414 | 7.521 | 16.133 | 90.00 | 112.16 | 90.00 | -1191.587 eV | 1.76% | Download CIF |
| MACE-OFF | P21/c (14) | 15.868 | 6.979 | 16.205 | 90.00 | 109.19 | 90.00 | -135183.081 kJ/mol | 1.25% | Download CIF |
| UMA Best | P21/c (14) | 16.082 | 7.243 | 16.393 | 90.00 | 109.50 | 90.00 | -1187.515 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.409 | 7.524 | 16.134 | 90.00 | 112.18 | 90.00 | -1191.588 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.296 | 6.723 | 16.181 | 90.00 | 108.27 | 90.00 | -135183.079 kJ/mol | 1.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.792 | 6.912 | 16.218 | 90.00 | 106.64 | 90.00 | -1187.274 eV | 2.11% | 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.