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) | 13.933 | 10.985 | 14.839 | 90.00 | 104.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.785 | 10.851 | 14.490 | 90.00 | 108.34 | 90.00 | -1401.611 eV | 1.09% | Download CIF |
| MACE-OFF | P21/c (14) | 13.781 | 10.862 | 14.268 | 90.00 | 107.13 | 90.00 | -158146.891 kJ/mol | 1.22% | Download CIF |
| UMA | P21/c (14) | 13.812 | 11.125 | 14.834 | 90.00 | 105.76 | 90.00 | -1396.434 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.438 | 11.372 | 14.200 | 90.00 | 106.65 | 90.00 | -1401.132 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.866 | 10.730 | 14.286 | 90.00 | 104.17 | 90.00 | -158146.578 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 13.902 | 10.989 | 14.640 | 90.00 | 104.78 | 90.00 | -1396.712 eV | 0.28% | 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.