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) | 6.765 | 15.696 | 15.086 | 90.00 | 108.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.364 | 14.687 | 14.547 | 90.00 | 105.97 | 90.00 | -1005.729 eV | 2.91% | Download CIF |
| MACE-OFF | P21/c (14) | 6.695 | 15.551 | 14.870 | 90.00 | 108.68 | 90.00 | -112310.678 kJ/mol | 0.57% | Download CIF |
| UMA Best | P21/c (14) | 6.733 | 15.629 | 14.987 | 90.00 | 108.66 | 90.00 | -999.140 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.374 | 14.690 | 14.502 | 90.00 | 105.26 | 90.00 | -1005.747 eV | 2.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.549 | 15.112 | 14.713 | 90.00 | 105.98 | 90.00 | -112310.925 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.705 | 15.561 | 14.968 | 90.00 | 108.59 | 90.00 | -999.050 eV | 0.43% | 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.