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) | 18.085 | 6.067 | 15.983 | 90.00 | 113.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.296 | 5.904 | 15.582 | 90.00 | 112.96 | 90.00 | -1073.587 eV | 1.09% | Download CIF |
| MACE-OFF | P21/c (14) | 17.687 | 6.034 | 15.708 | 90.00 | 113.04 | 90.00 | -114691.227 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21/c (14) | 18.088 | 6.069 | 15.989 | 90.00 | 113.27 | 90.00 | -1068.957 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.258 | 5.914 | 15.504 | 90.00 | 112.53 | 90.00 | -1073.593 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.396 | 6.053 | 15.864 | 90.00 | 111.94 | 90.00 | -114691.204 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.743 | 6.090 | 16.009 | 90.00 | 112.33 | 90.00 | -1068.870 eV | 0.49% | 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.