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 | P61 (169) | 12.570 | 12.570 | 23.061 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P61 (169) | 12.323 | 12.323 | 22.958 | 90.00 | 90.00 | 120.00 | -2077.480 eV | 0.73% | Download CIF |
| MACE-OFF | P61 (169) | 12.272 | 12.272 | 22.687 | 90.00 | 90.00 | 120.00 | -200746.809 kJ/mol | 1.06% | Download CIF |
| UMA Best | P61 (169) | 12.572 | 12.572 | 23.064 | 90.00 | 90.00 | 120.00 | -2068.984 eV | 0.01% | Download CIF |
| GAFF+MACE | P61 (169) | 12.075 | 12.075 | 23.598 | 90.00 | 90.00 | 120.00 | -2078.484 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P61 (169) | 12.872 | 12.872 | 20.894 | 90.00 | 90.00 | 120.00 | -200746.595 kJ/mol | 2.37% | Download CIF |
| GAFF+UMA | P61 (169) | 12.923 | 12.923 | 21.238 | 90.00 | 90.00 | 120.00 | -2068.823 eV | 2.25% | 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.