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) | 20.334 | 5.824 | 19.017 | 90.00 | 110.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 19.817 | 5.569 | 19.255 | 90.00 | 110.59 | 90.00 | -1398.159 eV | 1.39% | Download CIF |
| MACE-OFF | P21/c (14) | 19.537 | 5.561 | 18.806 | 90.00 | 106.13 | 90.00 | -161732.639 kJ/mol | 1.97% | Download CIF |
| UMA Best | P21/c (14) | 20.334 | 5.823 | 19.016 | 90.00 | 110.25 | 90.00 | -1390.729 eV | 0.00% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.712 | 5.618 | 19.131 | 90.00 | 110.79 | 90.00 | -1398.006 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.114 | 5.672 | 19.059 | 90.00 | 108.72 | 90.00 | -161732.596 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 20.133 | 5.796 | 18.977 | 90.00 | 110.02 | 90.00 | -1390.521 eV | 0.30% | 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.