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) | 16.477 | 10.953 | 17.968 | 90.00 | 122.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.331 | 10.749 | 18.183 | 90.00 | 123.46 | 90.00 | -1818.519 eV | 0.70% | Download CIF |
| MACE-OFF | P21/c (14) | 16.358 | 10.831 | 17.773 | 90.00 | 122.78 | 90.00 | -201603.334 kJ/mol | 0.50% | Download CIF |
| UMA Best | P21/c (14) | 16.482 | 10.955 | 17.972 | 90.00 | 122.96 | 90.00 | -1810.984 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.691 | 10.783 | 18.231 | 90.00 | 122.47 | 90.00 | -1819.137 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.231 | 10.824 | 17.631 | 90.00 | 121.54 | 90.00 | -201603.333 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.311 | 10.989 | 17.803 | 90.00 | 121.27 | 90.00 | -1810.894 eV | 0.53% | 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.