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) | 23.376 | 5.979 | 10.043 | 90.00 | 93.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 24.379 | 5.829 | 9.306 | 90.00 | 99.64 | 90.00 | -952.911 eV | 2.96% | Download CIF |
| MACE-OFF | P21/c (14) | 23.086 | 5.822 | 9.713 | 90.00 | 92.98 | 90.00 | -106277.833 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 23.384 | 5.981 | 10.046 | 90.00 | 93.08 | 90.00 | -948.791 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 24.367 | 5.830 | 9.308 | 90.00 | 99.60 | 90.00 | -952.909 eV | 2.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 23.122 | 5.826 | 9.676 | 90.00 | 92.27 | 90.00 | -106277.762 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 23.121 | 5.983 | 10.056 | 90.00 | 92.76 | 90.00 | -948.697 eV | 0.24% | 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.