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) | 10.094 | 9.859 | 9.242 | 90.00 | 111.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.189 | 9.721 | 9.347 | 90.00 | 114.69 | 90.00 | -582.992 eV | 0.85% | Download CIF |
| MACE-OFF | P21/c (14) | 9.771 | 9.913 | 9.374 | 90.00 | 111.81 | 90.00 | -72095.483 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21/c (14) | 10.148 | 9.875 | 9.287 | 90.00 | 111.81 | 90.00 | -582.974 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.023 | 9.745 | 9.408 | 90.00 | 112.78 | 90.00 | -582.825 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.849 | 9.968 | 9.277 | 90.00 | 108.92 | 90.00 | -72095.395 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.168 | 9.994 | 9.303 | 90.00 | 109.98 | 90.00 | -582.871 eV | 0.62% | 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.