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) | 20.650 | 12.156 | 7.611 | 90.00 | 104.38 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 22.235 | 11.609 | 7.269 | 90.00 | 90.41 | 90.00 | -1273.210 eV | 4.07% | Download CIF |
| MACE-OFF | C2/c (15) | 20.477 | 12.048 | 7.243 | 90.00 | 106.43 | 90.00 | -132864.379 kJ/mol | 1.28% | Download CIF |
| UMA Best | C2/c (15) | 20.679 | 12.099 | 7.496 | 90.00 | 104.73 | 90.00 | -1273.124 eV | 0.38% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.456 | 11.847 | 7.320 | 90.00 | 93.38 | 90.00 | -1272.989 eV | 2.73% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 20.475 | 11.959 | 6.878 | 90.00 | 95.77 | 90.00 | -132864.532 kJ/mol | 2.81% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.776 | 12.046 | 7.219 | 90.00 | 96.52 | 90.00 | -1273.064 eV | 1.84% | 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.