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) | 13.539 | 9.049 | 14.662 | 90.00 | 116.61 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 12.946 | 9.159 | 14.274 | 90.00 | 116.35 | 90.00 | -1027.267 eV | 1.40% | Download CIF |
| MACE-OFF | C2/c (15) | 13.410 | 8.955 | 14.256 | 90.00 | 114.93 | 90.00 | -144659.158 kJ/mol | 0.95% | Download CIF |
| UMA Best | C2/c (15) | 13.548 | 9.065 | 14.663 | 90.00 | 116.56 | 90.00 | -1023.299 eV | 0.05% | Download CIF |
| GAFF+MACE | C2/c (15) | 12.960 | 9.076 | 13.963 | 90.00 | 114.59 | 90.00 | -1027.165 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 13.696 | 8.894 | 13.979 | 90.00 | 114.57 | 90.00 | -144659.153 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | C2/c (15) | 13.755 | 8.972 | 14.333 | 90.00 | 115.00 | 90.00 | -1023.304 eV | 0.93% | 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.