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) | 4.835 | 12.142 | 13.894 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.917 | 11.745 | 13.933 | 90.00 | 90.00 | 90.00 | -524.847 eV | 0.87% | Download CIF |
| MACE-OFF Best | P212121 (19) | 4.751 | 12.146 | 13.990 | 90.00 | 90.00 | 90.00 | -90387.233 kJ/mol | 0.41% | Download CIF |
| UMA | P212121 (19) | 4.894 | 12.272 | 13.966 | 90.00 | 90.00 | 90.00 | -522.912 eV | 0.47% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.890 | 12.212 | 14.160 | 90.00 | 90.00 | 90.00 | -523.724 eV | 0.61% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.642 | 12.671 | 14.083 | 90.00 | 90.00 | 90.00 | -90386.757 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.856 | 12.384 | 14.284 | 90.00 | 90.00 | 90.00 | -522.249 eV | 0.87% | 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.