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) | 15.052 | 7.504 | 10.661 | 90.00 | 93.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.812 | 7.221 | 10.203 | 90.00 | 93.12 | 90.00 | -736.064 eV | 1.61% | Download CIF |
| MACE-OFF | P21/c (14) | 14.727 | 7.353 | 10.681 | 90.00 | 93.82 | 90.00 | -128985.683 kJ/mol | 0.79% | Download CIF |
| UMA Best | P21/c (14) | 15.064 | 7.508 | 10.667 | 90.00 | 93.14 | 90.00 | -731.911 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.035 | 7.763 | 10.282 | 90.00 | 90.81 | 90.00 | -735.771 eV | 2.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.703 | 7.364 | 10.675 | 90.00 | 93.78 | 90.00 | -128985.681 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.704 | 7.777 | 10.580 | 90.00 | 92.13 | 90.00 | -731.839 eV | 1.21% | 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.