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 | C2/c (15) | 7.554 | 11.311 | 13.477 | 90.00 | 95.92 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 7.805 | 11.557 | 13.738 | 90.00 | 94.27 | 90.00 | -778.036 eV | 1.39% | Download CIF |
| MACE-OFF Best | C2/c (15) | 7.654 | 11.406 | 13.679 | 90.00 | 96.42 | 90.00 | -118781.881 kJ/mol | 0.66% | Download CIF |
| UMA | C2/c (15) | 7.856 | 11.651 | 14.302 | 90.00 | 96.57 | 90.00 | -776.003 eV | 2.25% | Download CIF |
| GAFF+MACE | C2/c (15) | 8.162 | 11.305 | 12.943 | 90.00 | 91.57 | 90.00 | -779.900 eV | 2.41% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 7.750 | 11.336 | 13.788 | 90.00 | 98.98 | 90.00 | -118781.882 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | C2/c (15) | 7.708 | 11.952 | 14.240 | 90.00 | 97.16 | 90.00 | -776.032 eV | 2.34% | 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.