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) | 23.191 | 5.226 | 16.932 | 90.00 | 98.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 23.225 | 5.265 | 16.879 | 90.00 | 96.09 | 90.00 | -1367.154 eV | 0.44% | Download CIF |
| MACE-OFF | P21/c (14) | 22.962 | 5.038 | 16.713 | 90.00 | 99.97 | 90.00 | -149948.411 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 23.240 | 5.232 | 16.967 | 90.00 | 98.70 | 90.00 | -1364.110 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 23.719 | 5.196 | 16.910 | 90.00 | 96.65 | 90.00 | -1366.853 eV | 0.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 23.818 | 4.884 | 16.799 | 90.00 | 99.43 | 90.00 | -149948.312 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 24.120 | 5.035 | 16.930 | 90.00 | 98.66 | 90.00 | -1364.072 eV | 1.28% | 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.