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) | 6.855 | 18.099 | 11.159 | 90.00 | 92.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.008 | 17.925 | 10.635 | 90.00 | 93.90 | 90.00 | -959.420 eV | 1.45% | Download CIF |
| MACE-OFF | P21/c (14) | 6.631 | 17.922 | 10.993 | 90.00 | 92.48 | 90.00 | -116039.974 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 6.723 | 18.035 | 11.156 | 90.00 | 92.61 | 90.00 | -955.375 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.299 | 17.536 | 10.622 | 90.00 | 98.40 | 90.00 | -959.664 eV | 2.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.654 | 18.028 | 10.997 | 90.00 | 94.09 | 90.00 | -116039.935 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.747 | 18.023 | 11.152 | 90.00 | 94.01 | 90.00 | -955.351 eV | 0.48% | 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.