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) | 6.742 | 9.446 | 20.991 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.985 | 9.390 | 20.205 | 90.00 | 90.00 | 90.00 | -912.123 eV | 1.32% | Download CIF |
| MACE-OFF Best | P212121 (19) | 6.652 | 9.478 | 21.041 | 90.00 | 90.00 | 90.00 | -119521.944 kJ/mol | 0.32% | Download CIF |
| UMA | P212121 (19) | 6.864 | 9.565 | 21.126 | 90.00 | 90.00 | 90.00 | -909.031 eV | 0.62% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.965 | 9.450 | 20.130 | 90.00 | 90.00 | 90.00 | -912.052 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.656 | 9.514 | 21.145 | 90.00 | 90.00 | 90.00 | -119521.956 kJ/mol | 0.46% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.864 | 9.511 | 20.784 | 90.00 | 90.00 | 90.00 | -908.926 eV | 0.58% | 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.