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) | 7.426 | 6.807 | 11.542 | 90.00 | 119.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.912 | 6.739 | 11.502 | 90.00 | 120.61 | 90.00 | -377.173 eV | 1.45% | Download CIF |
| MACE-OFF Best | P21/c (14) | 7.372 | 6.753 | 11.522 | 90.00 | 118.74 | 90.00 | -61143.575 kJ/mol | 0.32% | Download CIF |
| UMA | P21/c (14) | 7.529 | 6.862 | 11.546 | 90.00 | 118.95 | 90.00 | -376.130 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.255 | 6.651 | 11.659 | 90.00 | 124.54 | 90.00 | -377.175 eV | 2.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.080 | 6.827 | 11.521 | 90.00 | 122.15 | 90.00 | -61143.381 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.628 | 6.819 | 11.549 | 90.00 | 119.56 | 90.00 | -376.133 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.