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) | 5.730 | 10.844 | 11.496 | 89.69 | 76.02 | 75.05 | - | - | Download CIF |
| MACE | P-1 (2) | 5.661 | 10.928 | 11.386 | 83.82 | 78.07 | 75.23 | -473.190 eV | 1.24% | Download CIF |
| MACE-OFF | P-1 (2) | 5.495 | 10.233 | 11.874 | 88.72 | 76.85 | 77.58 | -54863.681 kJ/mol | 2.57% | Download CIF |
| UMA Best | P-1 (2) | 5.735 | 10.854 | 11.507 | 89.67 | 75.99 | 75.06 | -471.549 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.434 | 10.915 | 14.562 | 104.53 | 95.73 | 95.33 | -473.232 eV | 13.40% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.340 | 10.651 | 14.301 | 76.32 | 82.45 | 86.96 | -54863.409 kJ/mol | 11.34% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.530 | 10.817 | 14.334 | 75.41 | 81.19 | 85.36 | -471.290 eV | 10.40% | 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.