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) | 6.299 | 13.238 | 20.817 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.258 | 12.973 | 20.395 | 90.00 | 90.00 | 90.00 | -1218.893 eV | 0.78% | Download CIF |
| MACE-OFF | P212121 (19) | 6.236 | 13.133 | 20.709 | 90.00 | 90.00 | 90.00 | -145279.206 kJ/mol | 0.39% | Download CIF |
| UMA Best | P212121 (19) | 6.300 | 13.262 | 20.824 | 90.00 | 90.00 | 90.00 | -1213.311 eV | 0.04% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.122 | 13.416 | 20.256 | 90.00 | 90.00 | 90.00 | -1219.023 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.083 | 13.375 | 20.563 | 90.00 | 90.00 | 90.00 | -145279.210 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.161 | 13.549 | 20.831 | 90.00 | 90.00 | 90.00 | -1213.222 eV | 0.77% | 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.