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 | P-1 (2) | 6.293 | 8.721 | 9.510 | 86.05 | 72.94 | 75.49 | - | - | Download CIF |
| MACE | P-1 (2) | 6.324 | 8.888 | 9.213 | 85.85 | 73.12 | 76.26 | -324.875 eV | 1.03% | Download CIF |
| MACE-OFF | P-1 (2) | 6.242 | 8.612 | 9.344 | 85.96 | 72.32 | 74.56 | -54900.411 kJ/mol | 0.79% | Download CIF |
| UMA Best | P-1 (2) | 6.399 | 8.819 | 9.635 | 86.05 | 73.40 | 75.45 | -323.012 eV | 0.73% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.819 | 7.252 | 11.845 | 102.06 | 96.07 | 116.64 | -324.646 eV | 15.73% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.681 | 6.896 | 11.581 | 79.25 | 75.06 | 63.61 | -54900.061 kJ/mol | 10.07% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.957 | 7.107 | 11.488 | 78.94 | 82.02 | 62.50 | -322.382 eV | 11.01% | 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.