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) | 10.190 | 15.503 | 8.966 | 90.00 | 114.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.634 | 15.685 | 8.899 | 90.00 | 116.85 | 90.00 | -930.827 eV | 1.44% | Download CIF |
| MACE-OFF | P21/c (14) | 10.091 | 14.883 | 8.864 | 90.00 | 115.74 | 90.00 | -97668.267 kJ/mol | 1.13% | Download CIF |
| UMA Best | P21/c (14) | 10.175 | 15.454 | 8.953 | 90.00 | 114.94 | 90.00 | -926.942 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.524 | 15.892 | 8.837 | 90.00 | 117.29 | 90.00 | -930.974 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.382 | 14.819 | 8.486 | 90.00 | 112.92 | 90.00 | -97668.247 kJ/mol | 2.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.407 | 15.487 | 8.723 | 90.00 | 114.72 | 90.00 | -926.929 eV | 0.84% | 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.