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) | 8.451 | 12.739 | 13.308 | 90.00 | 101.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.520 | 12.498 | 13.068 | 90.00 | 98.65 | 90.00 | -934.497 eV | 1.05% | Download CIF |
| MACE-OFF | P21/c (14) | 8.385 | 12.593 | 13.283 | 90.00 | 103.26 | 90.00 | -114186.638 kJ/mol | 0.48% | Download CIF |
| UMA Best | P21/c (14) | 8.455 | 12.748 | 13.320 | 90.00 | 101.94 | 90.00 | -930.720 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.627 | 12.544 | 12.870 | 90.00 | 99.37 | 90.00 | -934.473 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.301 | 12.779 | 13.373 | 90.00 | 105.51 | 90.00 | -114186.626 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.438 | 12.894 | 13.512 | 90.00 | 102.85 | 90.00 | -930.617 eV | 0.57% | 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.