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) | 5.000 | 19.714 | 16.151 | 90.00 | 95.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.618 | 20.246 | 16.755 | 90.00 | 100.28 | 90.00 | -1077.600 eV | 2.77% | Download CIF |
| MACE-OFF | P21/c (14) | 4.897 | 19.249 | 15.759 | 90.00 | 95.68 | 90.00 | -116004.777 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21/c (14) | 4.979 | 19.722 | 16.080 | 90.00 | 95.27 | 90.00 | -1073.944 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.479 | 20.675 | 16.302 | 90.00 | 96.81 | 90.00 | -1077.324 eV | 2.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.446 | 20.760 | 15.785 | 90.00 | 94.54 | 90.00 | -116004.696 kJ/mol | 3.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.743 | 20.119 | 16.088 | 90.00 | 94.30 | 90.00 | -1073.626 eV | 1.40% | 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.