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 | P212121 (19) | 6.628 | 16.321 | 24.940 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.353 | 15.832 | 24.635 | 90.00 | 90.00 | 90.00 | -1919.340 eV | 1.39% | Download CIF |
| MACE-OFF | P212121 (19) | 6.580 | 15.944 | 24.631 | 90.00 | 90.00 | 90.00 | -212565.456 kJ/mol | 0.71% | Download CIF |
| UMA Best | P212121 (19) | 6.629 | 16.324 | 24.943 | 90.00 | 90.00 | 90.00 | -1905.888 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.349 | 15.839 | 24.682 | 90.00 | 90.00 | 90.00 | -1919.340 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.597 | 15.995 | 24.476 | 90.00 | 90.00 | 90.00 | -212565.442 kJ/mol | 0.72% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.655 | 16.298 | 24.869 | 90.00 | 90.00 | 90.00 | -1905.699 eV | 0.14% | 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.