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 | P212121 (19) | 6.202 | 8.718 | 27.068 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.171 | 8.455 | 27.891 | 90.00 | 90.00 | 90.00 | -986.221 eV | 1.10% | Download CIF |
| MACE-OFF | P212121 (19) | 6.140 | 8.585 | 26.505 | 90.00 | 90.00 | 90.00 | -108102.251 kJ/mol | 0.77% | Download CIF |
| UMA Best | P212121 (19) | 6.205 | 8.722 | 27.075 | 90.00 | 90.00 | 90.00 | -983.055 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.228 | 8.421 | 27.777 | 90.00 | 90.00 | 90.00 | -986.206 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.238 | 8.481 | 26.403 | 90.00 | 90.00 | 90.00 | -108102.246 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.301 | 8.638 | 26.929 | 90.00 | 90.00 | 90.00 | -982.969 eV | 0.50% | 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.