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) | 8.708 | 11.540 | 12.585 | 90.00 | 112.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.419 | 11.357 | 11.900 | 90.00 | 112.07 | 90.00 | -793.637 eV | 1.79% | Download CIF |
| MACE-OFF | P21/c (14) | 8.628 | 11.330 | 12.451 | 90.00 | 113.05 | 90.00 | -85503.705 kJ/mol | 0.66% | Download CIF |
| UMA Best | P21/c (14) | 8.714 | 11.543 | 12.584 | 90.00 | 112.77 | 90.00 | -786.985 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.078 | 11.409 | 12.126 | 90.00 | 112.51 | 90.00 | -793.570 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.278 | 11.568 | 12.381 | 90.00 | 113.84 | 90.00 | -85503.738 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.423 | 11.698 | 12.481 | 90.00 | 113.83 | 90.00 | -786.993 eV | 1.01% | 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.