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) | 6.123 | 7.485 | 13.520 | 102.83 | 90.23 | 111.15 | - | - | Download CIF |
| MACE | P-1 (2) | 5.987 | 7.340 | 13.698 | 85.35 | 83.95 | 69.50 | -358.205 eV | 6.97% | Download CIF |
| MACE-OFF Best | P-1 (2) | 6.124 | 7.485 | 13.532 | 102.87 | 90.23 | 111.09 | -57440.837 kJ/mol | 0.03% | Download CIF |
| UMA | P-1 (2) | 6.161 | 7.566 | 13.585 | 102.77 | 90.45 | 111.11 | -356.090 eV | 0.39% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.326 | 7.596 | 12.264 | 75.97 | 87.13 | 65.49 | -357.858 eV | 9.35% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.753 | 7.498 | 11.715 | 97.81 | 92.14 | 114.13 | -57440.639 kJ/mol | 4.89% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.729 | 7.762 | 11.867 | 79.05 | 89.34 | 65.02 | -355.928 eV | 10.86% | 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.