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) | 7.208 | 8.011 | 12.256 | 79.10 | 74.69 | 69.38 | - | - | Download CIF |
| MACE | P-1 (2) | 7.497 | 7.843 | 12.233 | 77.93 | 73.56 | 68.20 | -404.952 eV | 1.37% | Download CIF |
| MACE-OFF | P-1 (2) | 7.141 | 7.960 | 12.051 | 79.05 | 74.65 | 69.43 | -50370.589 kJ/mol | 0.55% | Download CIF |
| UMA Best | P-1 (2) | 7.211 | 8.020 | 12.275 | 79.13 | 74.70 | 69.36 | -403.660 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.906 | 9.077 | 9.735 | 87.19 | 72.17 | 72.33 | -405.115 eV | 8.52% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.987 | 8.221 | 11.438 | 88.73 | 77.94 | 73.51 | -50370.494 kJ/mol | 3.64% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.413 | 8.050 | 11.633 | 88.63 | 79.58 | 72.48 | -403.599 eV | 3.02% | 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.