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) | 11.159 | 15.112 | 20.915 | 108.23 | 90.66 | 95.14 | - | - | Download CIF |
| MACE | P-1 (2) | 11.347 | 14.764 | 19.916 | 111.69 | 90.37 | 96.31 | -1893.317 eV | 1.92% | Download CIF |
| MACE-OFF | P-1 (2) | 10.912 | 15.014 | 20.306 | 108.32 | 90.28 | 94.69 | -252411.546 kJ/mol | 1.05% | Download CIF |
| UMA Best | P-1 (2) | 11.168 | 15.144 | 20.769 | 108.49 | 90.58 | 95.24 | -1882.643 eV | 0.21% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.122 | 11.191 | 13.491 | 74.31 | 89.81 | 64.80 | -1894.933 eV | 16.32% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.033 | 11.296 | 14.199 | 71.38 | 78.57 | 62.24 | -252412.117 kJ/mol | 17.33% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.268 | 15.217 | 19.669 | 70.08 | 80.35 | 80.04 | -1883.034 eV | 7.16% | 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.