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) | 5.267 | 9.910 | 25.239 | 90.00 | 96.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.643 | 9.267 | 25.400 | 90.00 | 100.15 | 90.00 | -903.787 eV | 2.75% | Download CIF |
| MACE-OFF | P21/c (14) | 5.236 | 9.738 | 24.527 | 90.00 | 95.75 | 90.00 | -97369.026 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 5.250 | 9.840 | 25.051 | 90.00 | 95.60 | 90.00 | -901.882 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.866 | 9.053 | 24.547 | 90.00 | 99.42 | 90.00 | -903.505 eV | 4.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.861 | 8.894 | 24.004 | 90.00 | 99.57 | 90.00 | -97369.110 kJ/mol | 4.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.830 | 9.125 | 24.524 | 90.00 | 98.76 | 90.00 | -901.725 eV | 3.82% | 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.