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) | 10.475 | 10.698 | 17.803 | 90.00 | 91.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.321 | 10.506 | 17.600 | 90.00 | 91.03 | 90.00 | -1337.850 eV | 0.77% | Download CIF |
| MACE-OFF | P21/c (14) | 10.061 | 10.594 | 17.443 | 90.00 | 91.27 | 90.00 | -145625.963 kJ/mol | 1.17% | Download CIF |
| UMA Best | P21/c (14) | 10.477 | 10.701 | 17.809 | 90.00 | 91.37 | 90.00 | -1333.243 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.257 | 10.497 | 17.557 | 90.00 | 90.44 | 90.00 | -1337.845 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.165 | 10.722 | 16.894 | 90.00 | 93.11 | 90.00 | -145625.979 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.652 | 10.719 | 17.255 | 90.00 | 91.49 | 90.00 | -1333.239 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.