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) | 8.087 | 9.241 | 10.911 | 93.77 | 102.51 | 106.44 | - | - | Download CIF |
| MACE | P-1 (2) | 7.856 | 9.317 | 11.110 | 92.56 | 103.58 | 107.68 | -518.175 eV | 1.24% | Download CIF |
| MACE-OFF | P-1 (2) | 7.876 | 9.099 | 10.787 | 94.62 | 101.93 | 106.06 | -62174.018 kJ/mol | 1.05% | Download CIF |
| UMA Best | P-1 (2) | 8.095 | 9.245 | 10.922 | 93.80 | 102.48 | 106.44 | -516.450 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.728 | 9.397 | 10.568 | 89.55 | 83.63 | 76.81 | -518.063 eV | 6.43% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.900 | 9.015 | 10.399 | 94.86 | 99.81 | 104.34 | -62174.026 kJ/mol | 2.12% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.390 | 8.965 | 10.764 | 93.64 | 102.19 | 105.98 | -516.444 eV | 1.43% | 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.