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) | 8.185 | 8.325 | 16.319 | 84.17 | 85.65 | 60.84 | - | - | Download CIF |
| MACE | P-1 (2) | 7.914 | 8.113 | 15.857 | 85.23 | 84.19 | 61.61 | -636.648 eV | 1.75% | Download CIF |
| MACE-OFF | P-1 (2) | 8.037 | 8.189 | 15.891 | 84.40 | 85.11 | 60.79 | -76362.289 kJ/mol | 1.09% | Download CIF |
| UMA Best | P-1 (2) | 8.153 | 8.285 | 16.279 | 84.07 | 85.62 | 60.91 | -636.120 eV | 0.21% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.914 | 8.113 | 15.479 | 89.20 | 84.51 | 63.79 | -636.672 eV | 2.68% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.922 | 8.061 | 15.625 | 84.95 | 88.51 | 64.39 | -76362.210 kJ/mol | 2.44% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.065 | 8.189 | 15.936 | 84.22 | 88.47 | 64.15 | -635.913 eV | 1.48% | 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.