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) | 8.411 | 10.608 | 11.339 | 90.00 | 120.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.373 | 11.567 | 12.013 | 90.00 | 124.46 | 90.00 | -594.773 eV | 4.95% | Download CIF |
| MACE-OFF | P21/c (14) | 9.210 | 8.788 | 11.889 | 90.00 | 122.43 | 90.00 | -69764.631 kJ/mol | 5.46% | Download CIF |
| UMA Best | P21/c (14) | 8.367 | 10.568 | 11.304 | 90.00 | 120.39 | 90.00 | -593.614 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.416 | 11.448 | 12.055 | 90.00 | 124.78 | 90.00 | -594.773 eV | 4.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.335 | 10.053 | 11.158 | 90.00 | 120.18 | 90.00 | -70338.680 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.376 | 10.465 | 11.350 | 90.00 | 120.71 | 90.00 | -593.603 eV | 0.36% | 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.