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) | 20.303 | 10.164 | 13.457 | 90.00 | 104.06 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 20.292 | 10.163 | 13.464 | 90.00 | 104.01 | 90.00 | -1843.592 eV | 0.02% | Download CIF |
| MACE-OFF | P21/c (14) | 20.186 | 10.121 | 13.201 | 90.00 | 103.40 | 90.00 | -249420.566 kJ/mol | 0.54% | Download CIF |
| UMA | P21/c (14) | 20.541 | 10.184 | 13.626 | 90.00 | 104.67 | 90.00 | -1837.143 eV | 0.50% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.858 | 10.258 | 13.518 | 90.00 | 102.76 | 90.00 | -1843.672 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 20.373 | 10.085 | 13.114 | 90.00 | 104.23 | 90.00 | -249420.567 kJ/mol | 0.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 20.205 | 10.490 | 13.692 | 90.00 | 105.27 | 90.00 | -1836.865 eV | 1.02% | 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.