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) | 14.152 | 5.912 | 18.161 | 90.00 | 101.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.423 | 5.478 | 18.840 | 90.00 | 95.24 | 90.00 | -983.826 eV | 3.26% | Download CIF |
| MACE-OFF | P21/c (14) | 13.965 | 5.795 | 17.936 | 90.00 | 102.83 | 90.00 | -105811.866 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21/c (14) | 14.163 | 5.914 | 18.178 | 90.00 | 101.34 | 90.00 | -979.076 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.577 | 5.363 | 19.028 | 90.00 | 94.51 | 90.00 | -983.850 eV | 3.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.056 | 5.314 | 18.228 | 90.00 | 92.35 | 90.00 | -105812.274 kJ/mol | 2.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.107 | 5.433 | 18.514 | 90.00 | 92.41 | 90.00 | -978.857 eV | 2.55% | 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.