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) | 8.498 | 9.401 | 25.217 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.157 | 9.539 | 24.572 | 90.00 | 90.00 | 90.00 | -1281.847 eV | 1.34% | Download CIF |
| MACE-OFF | P212121 (19) | 8.043 | 9.208 | 24.986 | 90.00 | 90.00 | 90.00 | -145544.131 kJ/mol | 1.39% | Download CIF |
| UMA | P212121 (19) | 8.337 | 9.359 | 25.223 | 90.00 | 90.00 | 90.00 | -1276.266 eV | 0.39% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.345 | 9.486 | 24.333 | 90.00 | 90.00 | 90.00 | -1281.826 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.250 | 9.204 | 24.727 | 90.00 | 90.00 | 90.00 | -145544.000 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 8.493 | 9.392 | 25.171 | 90.00 | 90.00 | 90.00 | -1276.141 eV | 0.05% | 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.