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) | 7.765 | 8.717 | 10.538 | 66.30 | 89.05 | 80.51 | - | - | Download CIF |
| MACE | P-1 (2) | 7.865 | 8.225 | 10.375 | 73.40 | 87.84 | 83.00 | -451.950 eV | 2.41% | Download CIF |
| MACE-OFF | P-1 (2) | 7.922 | 8.678 | 10.487 | 66.78 | 82.96 | 81.41 | -52995.643 kJ/mol | 1.18% | Download CIF |
| UMA Best | P-1 (2) | 7.901 | 8.784 | 10.687 | 66.28 | 88.88 | 80.26 | -451.338 eV | 0.70% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.686 | 9.174 | 9.310 | 69.23 | 88.41 | 77.72 | -451.973 eV | 5.38% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.579 | 9.010 | 9.217 | 87.36 | 80.68 | 78.32 | -52995.437 kJ/mol | 7.33% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.594 | 9.083 | 9.591 | 86.73 | 79.27 | 78.03 | -451.070 eV | 7.00% | 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.