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) | 6.718 | 8.148 | 14.504 | 90.00 | 103.92 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.877 | 8.423 | 14.763 | 90.00 | 101.42 | 90.00 | -466.312 eV | 1.49% | Download CIF |
| MACE-OFF | P21/c (14) | 6.866 | 7.886 | 14.479 | 90.00 | 100.77 | 90.00 | -95675.240 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21/c (14) | 6.813 | 8.286 | 14.755 | 90.00 | 103.95 | 90.00 | -465.594 eV | 0.81% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.498 | 8.892 | 14.225 | 90.00 | 113.01 | 90.00 | -465.562 eV | 3.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.022 | 8.286 | 14.273 | 90.00 | 112.61 | 90.00 | -95675.067 kJ/mol | 2.11% | Download CIF |
| GAFF+UMA | P21 (4) | 6.657 | 8.536 | 14.305 | 90.00 | 98.74 | 90.00 | -465.517 eV | 1.65% | 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.