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 (4) | 5.891 | 10.082 | 11.100 | 90.00 | 102.82 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.654 | 10.069 | 10.721 | 90.00 | 103.64 | 90.00 | -440.286 eV | 1.34% | Download CIF |
| MACE-OFF | P21 (4) | 5.690 | 9.962 | 10.907 | 90.00 | 101.77 | 90.00 | -58852.061 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21 (4) | 5.888 | 10.058 | 11.098 | 90.00 | 102.87 | 90.00 | -439.650 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 5.612 | 10.110 | 10.686 | 90.00 | 103.08 | 90.00 | -440.290 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.676 | 9.930 | 10.860 | 90.00 | 102.15 | 90.00 | -58852.050 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21 (4) | 5.854 | 9.946 | 11.112 | 90.00 | 103.13 | 90.00 | -439.601 eV | 0.38% | 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.