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 (4) | 3.813 | 7.053 | 12.675 | 90.00 | 94.31 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 3.744 | 6.868 | 12.448 | 90.00 | 94.86 | 90.00 | -216.616 eV | 1.09% | Download CIF |
| MACE-OFF | P21 (4) | 3.776 | 6.982 | 12.775 | 90.00 | 94.80 | 90.00 | -29958.518 kJ/mol | 0.51% | Download CIF |
| UMA Best | P21 (4) | 3.816 | 7.063 | 12.705 | 90.00 | 94.38 | 90.00 | -215.825 eV | 0.08% | Download CIF |
| GAFF+MACE | P21 (4) | 3.744 | 6.888 | 12.318 | 90.00 | 97.90 | 90.00 | -216.618 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 3.755 | 6.968 | 12.790 | 90.00 | 96.14 | 90.00 | -29958.516 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | P21 (4) | 3.746 | 7.086 | 12.491 | 90.00 | 98.51 | 90.00 | -215.830 eV | 1.00% | 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.