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) | 12.457 | 7.907 | 15.842 | 90.00 | 118.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.241 | 7.601 | 15.358 | 90.00 | 117.79 | 90.00 | -916.240 eV | 1.49% | Download CIF |
| MACE-OFF | P21/c (14) | 12.091 | 7.784 | 15.399 | 90.00 | 120.21 | 90.00 | -103853.670 kJ/mol | 1.40% | Download CIF |
| UMA Best | P21/c (14) | 12.444 | 7.904 | 15.774 | 90.00 | 118.28 | 90.00 | -912.087 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.255 | 7.670 | 15.802 | 90.00 | 120.83 | 90.00 | -915.983 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.035 | 7.737 | 15.937 | 90.00 | 122.19 | 90.00 | -103853.554 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.381 | 7.837 | 16.391 | 90.00 | 122.37 | 90.00 | -911.727 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.