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) | 13.754 | 14.230 | 13.110 | 90.00 | 106.56 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 13.376 | 13.976 | 13.141 | 90.00 | 107.05 | 90.00 | -1686.204 eV | 0.84% | Download CIF |
| MACE-OFF | C2/c (15) | 13.467 | 14.166 | 12.950 | 90.00 | 106.47 | 90.00 | -215262.711 kJ/mol | 0.63% | Download CIF |
| UMA Best | C2/c (15) | 13.741 | 14.283 | 13.289 | 90.00 | 106.73 | 90.00 | -1676.413 eV | 0.32% | Download CIF |
| GAFF+MACE | C2/c (15) | 13.319 | 13.952 | 13.466 | 90.00 | 108.31 | 90.00 | -1686.230 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 13.445 | 14.185 | 12.955 | 90.00 | 106.74 | 90.00 | -215262.704 kJ/mol | 0.64% | Download CIF |
| GAFF+UMA | C2/c (15) | 13.709 | 14.289 | 13.333 | 90.00 | 107.13 | 90.00 | -1676.424 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.