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) | 10.015 | 11.189 | 17.063 | 90.00 | 100.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.619 | 10.936 | 17.195 | 90.00 | 100.98 | 90.00 | -1257.300 eV | 1.17% | Download CIF |
| MACE-OFF | P21/c (14) | 9.898 | 11.078 | 16.910 | 90.00 | 100.63 | 90.00 | -141366.676 kJ/mol | 0.54% | Download CIF |
| UMA Best | P21/c (14) | 10.018 | 11.193 | 17.070 | 90.00 | 100.94 | 90.00 | -1252.101 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.663 | 10.830 | 17.285 | 90.00 | 102.62 | 90.00 | -1257.195 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.638 | 11.051 | 16.611 | 90.00 | 100.71 | 90.00 | -141366.539 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.828 | 11.193 | 17.249 | 90.00 | 102.32 | 90.00 | -1251.623 eV | 0.63% | 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.