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) | 15.909 | 5.171 | 14.768 | 90.00 | 116.15 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 15.511 | 5.148 | 14.451 | 90.00 | 116.24 | 90.00 | -640.838 eV | 0.86% | Download CIF |
| MACE-OFF | P21/c (14) | 15.213 | 5.823 | 14.388 | 90.00 | 114.91 | 90.00 | -139112.352 kJ/mol | 3.37% | Download CIF |
| UMA | P21/c (14) | 16.263 | 5.293 | 15.058 | 90.00 | 116.07 | 90.00 | -634.703 eV | 1.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.791 | 4.939 | 14.304 | 90.00 | 116.79 | 90.00 | -640.948 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.185 | 5.292 | 14.335 | 90.00 | 115.32 | 90.00 | -139112.055 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P21 (4) | 14.956 | 5.193 | 16.786 | 90.00 | 115.83 | 90.00 | -634.589 eV | 3.38% | 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.