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) | 5.988 | 13.791 | 7.618 | 90.00 | 123.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.534 | 13.303 | 7.448 | 90.00 | 123.65 | 90.00 | -344.481 eV | 2.26% | Download CIF |
| MACE-OFF | P21/c (14) | 5.839 | 13.834 | 7.586 | 90.00 | 124.26 | 90.00 | -52940.328 kJ/mol | 0.62% | Download CIF |
| UMA Best | P21/c (14) | 6.039 | 13.905 | 7.674 | 90.00 | 123.07 | 90.00 | -339.106 eV | 0.42% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.517 | 13.346 | 7.460 | 90.00 | 123.48 | 90.00 | -344.478 eV | 2.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.798 | 13.846 | 7.745 | 90.00 | 124.60 | 90.00 | -52940.320 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.011 | 13.941 | 7.980 | 90.00 | 124.13 | 90.00 | -339.085 eV | 1.11% | 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.