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) | 13.900 | 7.327 | 15.734 | 90.00 | 121.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.588 | 7.258 | 15.614 | 90.00 | 122.07 | 90.00 | -923.820 eV | 0.74% | Download CIF |
| MACE-OFF | P21/c (14) | 13.803 | 7.136 | 15.544 | 90.00 | 121.26 | 90.00 | -107876.114 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 13.904 | 7.328 | 15.739 | 90.00 | 121.23 | 90.00 | -920.886 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.487 | 7.652 | 14.837 | 90.00 | 121.57 | 90.00 | -923.411 eV | 2.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.964 | 7.727 | 14.568 | 90.00 | 119.54 | 90.00 | -107876.021 kJ/mol | 3.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.188 | 8.066 | 14.613 | 90.00 | 120.22 | 90.00 | -920.527 eV | 3.81% | 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.