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 | P21/c (14) | 12.254 | 11.108 | 19.863 | 90.00 | 96.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.021 | 10.357 | 20.447 | 90.00 | 93.93 | 90.00 | -1742.955 eV | 2.21% | Download CIF |
| MACE-OFF | P21/c (14) | 11.859 | 10.739 | 19.476 | 90.00 | 96.96 | 90.00 | -207740.466 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21/c (14) | 12.266 | 10.989 | 19.841 | 90.00 | 96.76 | 90.00 | -1736.054 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.916 | 10.372 | 20.502 | 90.00 | 94.45 | 90.00 | -1742.911 eV | 2.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.844 | 10.904 | 19.545 | 90.00 | 97.38 | 90.00 | -207740.259 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.973 | 11.187 | 19.689 | 90.00 | 97.72 | 90.00 | -1735.818 eV | 0.72% | 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.