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) | 21.784 | 14.301 | 7.963 | 90.00 | 95.66 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 21.619 | 14.060 | 7.905 | 90.00 | 94.89 | 90.00 | -1711.686 eV | 0.60% | Download CIF |
| MACE-OFF | P21/c (14) | 21.568 | 14.170 | 7.864 | 90.00 | 96.29 | 90.00 | -191057.467 kJ/mol | 0.58% | Download CIF |
| UMA Best | P21/c (14) | 21.913 | 14.309 | 7.973 | 90.00 | 95.50 | 90.00 | -1705.521 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 21.551 | 13.875 | 7.965 | 90.00 | 92.35 | 90.00 | -1712.118 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 22.050 | 14.179 | 7.705 | 90.00 | 97.25 | 90.00 | -191057.391 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 22.858 | 14.176 | 7.868 | 90.00 | 96.23 | 90.00 | -1704.922 eV | 1.22% | 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.