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) | 7.129 | 7.943 | 9.930 | 75.11 | 69.42 | 81.69 | - | - | Download CIF |
| MACE | P-1 (2) | 7.023 | 7.780 | 9.743 | 74.50 | 70.34 | 81.85 | -303.586 eV | 1.06% | Download CIF |
| MACE-OFF | P-1 (2) | 7.374 | 7.545 | 9.564 | 100.43 | 108.40 | 99.60 | -56434.895 kJ/mol | 9.63% | Download CIF |
| UMA Best | P-1 (2) | 7.145 | 7.959 | 9.967 | 75.06 | 69.52 | 81.78 | -302.352 eV | 0.16% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.688 | 7.653 | 11.536 | 73.20 | 86.85 | 85.25 | -305.273 eV | 8.79% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.727 | 7.784 | 10.854 | 110.13 | 92.83 | 98.30 | -56432.380 kJ/mol | 9.77% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.656 | 8.076 | 10.645 | 72.60 | 88.92 | 80.83 | -300.573 eV | 4.70% | 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.