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) | 4.431 | 24.733 | 10.136 | 90.00 | 114.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.395 | 25.130 | 9.736 | 90.00 | 111.09 | 90.00 | -730.162 eV | 1.39% | Download CIF |
| MACE-OFF | P21/c (14) | 4.305 | 24.639 | 9.842 | 90.00 | 114.75 | 90.00 | -86550.605 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 4.440 | 24.798 | 10.150 | 90.00 | 114.57 | 90.00 | -726.857 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.507 | 24.682 | 9.627 | 90.00 | 109.07 | 90.00 | -730.147 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.372 | 24.296 | 9.766 | 90.00 | 114.36 | 90.00 | -86550.559 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.549 | 23.882 | 10.173 | 90.00 | 112.27 | 90.00 | -726.815 eV | 1.30% | 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.