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) | 8.233 | 7.764 | 20.799 | 90.00 | 93.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.993 | 7.558 | 20.242 | 90.00 | 92.85 | 90.00 | -878.031 eV | 1.40% | Download CIF |
| MACE-OFF | P21/c (14) | 8.018 | 7.741 | 19.989 | 90.00 | 90.40 | 90.00 | -105021.404 kJ/mol | 1.39% | Download CIF |
| UMA Best | P21/c (14) | 8.203 | 7.750 | 20.839 | 90.00 | 93.47 | 90.00 | -874.569 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.973 | 7.558 | 20.241 | 90.00 | 92.71 | 90.00 | -878.045 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.979 | 7.584 | 19.862 | 90.00 | 91.37 | 90.00 | -105021.823 kJ/mol | 1.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.241 | 7.724 | 20.489 | 90.00 | 93.55 | 90.00 | -874.507 eV | 0.39% | 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.