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) | 4.979 | 14.327 | 23.715 | 90.00 | 98.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.915 | 13.581 | 23.710 | 90.00 | 99.74 | 90.00 | -1097.638 eV | 1.16% | Download CIF |
| MACE-OFF | P21/c (14) | 4.927 | 14.189 | 23.560 | 90.00 | 99.23 | 90.00 | -140877.741 kJ/mol | 0.47% | Download CIF |
| UMA Best | P21/c (14) | 4.980 | 14.326 | 23.725 | 90.00 | 98.84 | 90.00 | -1092.194 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.030 | 13.252 | 23.458 | 90.00 | 95.18 | 90.00 | -1097.266 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.979 | 13.611 | 24.085 | 90.00 | 97.74 | 90.00 | -140877.797 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.067 | 13.743 | 24.189 | 90.00 | 95.50 | 90.00 | -1092.043 eV | 1.62% | 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.