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) | 16.286 | 7.007 | 19.746 | 90.00 | 91.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.749 | 7.163 | 19.104 | 90.00 | 92.78 | 90.00 | -1392.709 eV | 1.53% | Download CIF |
| MACE-OFF | P21/c (14) | 16.334 | 6.818 | 19.476 | 90.00 | 91.37 | 90.00 | -212559.184 kJ/mol | 0.74% | Download CIF |
| UMA Best | P21/c (14) | 16.292 | 7.009 | 19.756 | 90.00 | 91.24 | 90.00 | -1387.851 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.868 | 7.099 | 19.231 | 90.00 | 95.11 | 90.00 | -1392.660 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.631 | 6.727 | 19.417 | 90.00 | 94.84 | 90.00 | -212558.951 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.733 | 6.947 | 19.853 | 90.00 | 95.05 | 90.00 | -1387.500 eV | 1.04% | 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.