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) | 9.473 | 8.821 | 13.214 | 90.00 | 93.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.230 | 8.796 | 12.934 | 90.00 | 97.07 | 90.00 | -741.593 eV | 1.17% | Download CIF |
| MACE-OFF | P21/c (14) | 9.308 | 8.334 | 13.248 | 90.00 | 92.88 | 90.00 | -91135.832 kJ/mol | 1.30% | Download CIF |
| UMA Best | P21/c (14) | 9.479 | 8.826 | 13.222 | 90.00 | 93.36 | 90.00 | -739.720 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.359 | 8.806 | 12.760 | 90.00 | 97.60 | 90.00 | -741.593 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.579 | 8.367 | 12.945 | 90.00 | 93.82 | 90.00 | -91135.841 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.645 | 8.822 | 13.050 | 90.00 | 93.60 | 90.00 | -739.666 eV | 0.53% | 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.