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) | 8.786 | 14.882 | 13.414 | 90.00 | 129.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.774 | 14.646 | 13.369 | 90.00 | 130.55 | 90.00 | -900.186 eV | 0.41% | Download CIF |
| MACE-OFF | P21/c (14) | 8.759 | 14.678 | 13.283 | 90.00 | 130.93 | 90.00 | -117684.331 kJ/mol | 0.55% | Download CIF |
| UMA Best | P21/c (14) | 8.817 | 14.909 | 13.457 | 90.00 | 129.99 | 90.00 | -897.390 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.693 | 12.825 | 14.179 | 90.00 | 127.65 | 90.00 | -900.122 eV | 3.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.735 | 14.358 | 13.167 | 90.00 | 129.64 | 90.00 | -117684.332 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.583 | 13.378 | 14.318 | 90.00 | 126.79 | 90.00 | -896.674 eV | 3.47% | 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.