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 | C2/c (15) | 22.139 | 11.197 | 21.481 | 90.00 | 116.26 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.450 | 10.640 | 21.433 | 90.00 | 114.25 | 90.00 | -3140.672 eV | 1.57% | Download CIF |
| MACE-OFF | C2/c (15) | 21.992 | 11.003 | 20.736 | 90.00 | 116.18 | 90.00 | -363435.528 kJ/mol | 0.98% | Download CIF |
| UMA Best | C2/c (15) | 22.141 | 11.198 | 21.482 | 90.00 | 116.26 | 90.00 | -3129.400 eV | 0.00% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.477 | 11.029 | 20.739 | 90.00 | 114.32 | 90.00 | -3140.400 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 21.825 | 10.846 | 20.909 | 90.00 | 116.28 | 90.00 | -363435.784 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | C2/c (15) | 21.959 | 11.282 | 20.736 | 90.00 | 115.52 | 90.00 | -3129.337 eV | 0.91% | 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.