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 (4) | 9.159 | 15.487 | 15.043 | 90.00 | 107.60 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.010 | 15.440 | 13.625 | 90.00 | 105.49 | 90.00 | -1320.086 eV | 2.09% | Download CIF |
| MACE-OFF | P21 (4) | 9.007 | 14.896 | 14.544 | 90.00 | 107.91 | 90.00 | -151808.309 kJ/mol | 1.49% | Download CIF |
| UMA Best | P21 (4) | 9.098 | 15.398 | 14.961 | 90.00 | 107.16 | 90.00 | -1315.433 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.001 | 15.466 | 13.594 | 90.00 | 105.38 | 90.00 | -1320.082 eV | 2.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.013 | 14.956 | 14.469 | 90.00 | 107.95 | 90.00 | -151808.313 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21 (4) | 9.155 | 15.274 | 14.673 | 90.00 | 108.18 | 90.00 | -1315.359 eV | 0.70% | 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.