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) | 7.444 | 8.233 | 12.195 | 104.50 | 90.28 | 116.06 | - | - | Download CIF |
| MACE | P-1 (2) | 7.347 | 8.013 | 11.989 | 102.93 | 91.31 | 117.18 | -426.705 eV | 1.29% | Download CIF |
| MACE-OFF | P-1 (2) | 7.153 | 7.931 | 12.193 | 104.07 | 90.75 | 114.69 | -54753.843 kJ/mol | 1.48% | Download CIF |
| UMA Best | P-1 (2) | 7.449 | 8.238 | 12.218 | 104.51 | 90.23 | 116.09 | -425.064 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.934 | 7.978 | 11.231 | 99.36 | 94.66 | 119.26 | -426.803 eV | 4.11% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.081 | 7.902 | 12.155 | 104.05 | 90.52 | 113.69 | -54753.844 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.388 | 8.296 | 12.299 | 104.40 | 90.10 | 115.64 | -425.019 eV | 0.46% | 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.