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 | C2/c (15) | 15.744 | 13.261 | 15.111 | 90.00 | 93.86 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 15.779 | 13.098 | 15.043 | 90.00 | 92.51 | 90.00 | -2144.028 eV | 0.44% | Download CIF |
| MACE-OFF | C2/c (15) | 15.726 | 13.087 | 14.780 | 90.00 | 94.87 | 90.00 | -244671.502 kJ/mol | 0.70% | Download CIF |
| UMA Best | C2/c (15) | 15.755 | 13.263 | 15.122 | 90.00 | 93.85 | 90.00 | -2137.395 eV | 0.03% | Download CIF |
| GAFF+MACE | C2/c (15) | 16.342 | 12.833 | 14.764 | 90.00 | 93.77 | 90.00 | -2144.325 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 15.643 | 13.097 | 14.866 | 90.00 | 95.04 | 90.00 | -244671.132 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | C2/c (15) | 15.785 | 13.067 | 15.247 | 90.00 | 95.65 | 90.00 | -2137.195 eV | 0.60% | 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.