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 | P-1 (2) | 11.305 | 11.678 | 14.612 | 68.30 | 82.86 | 80.65 | - | - | Download CIF |
| MACE | P-1 (2) | 11.372 | 11.823 | 13.813 | 69.27 | 79.37 | 84.82 | -1175.606 eV | 2.02% | Download CIF |
| MACE-OFF | P-1 (2) | 9.498 | 11.014 | 13.320 | 66.68 | 78.91 | 87.19 | -121637.276 kJ/mol | 6.21% | Download CIF |
| UMA Best | P-1 (2) | 11.301 | 11.682 | 14.616 | 68.13 | 82.72 | 80.55 | -1170.168 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.264 | 9.825 | 11.731 | 68.40 | 74.19 | 75.41 | -587.500 eV | 11.71% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.481 | 9.683 | 11.538 | 67.37 | 76.56 | 74.10 | -61561.142 kJ/mol | 11.79% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.648 | 9.834 | 11.729 | 67.45 | 77.18 | 75.09 | -584.953 eV | 10.95% | 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.