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) | 7.143 | 9.912 | 10.012 | 93.34 | 102.30 | 91.96 | - | - | Download CIF |
| MACE | P-1 (2) | 6.892 | 9.694 | 10.162 | 92.19 | 100.76 | 90.44 | -470.883 eV | 1.59% | Download CIF |
| MACE-OFF | P-1 (2) | 6.900 | 9.455 | 9.738 | 84.79 | 80.51 | 89.81 | -47888.491 kJ/mol | 4.80% | Download CIF |
| UMA Best | P-1 (2) | 7.107 | 9.875 | 10.036 | 93.57 | 102.31 | 91.82 | -468.756 eV | 0.22% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.028 | 9.038 | 10.764 | 91.34 | 90.23 | 100.74 | -470.772 eV | 5.10% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.144 | 8.735 | 10.478 | 95.00 | 90.73 | 100.71 | -47888.362 kJ/mol | 4.79% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.322 | 8.996 | 10.984 | 92.79 | 90.26 | 101.57 | -468.727 eV | 5.63% | 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.