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) | 11.854 | 12.516 | 14.898 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 11.923 | 13.303 | 14.088 | 90.00 | 90.00 | 90.00 | -1544.350 eV | 2.05% | Download CIF |
| MACE-OFF Best | P212121 (19) | 11.852 | 12.515 | 14.896 | 90.00 | 90.00 | 90.00 | -180106.363 kJ/mol | 0.01% | Download CIF |
| UMA | P212121 (19) | 11.859 | 12.519 | 14.902 | 90.00 | 90.00 | 90.00 | -1536.779 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 12.283 | 13.329 | 13.668 | 90.00 | 90.00 | 90.00 | -1544.551 eV | 3.06% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 12.114 | 12.911 | 14.031 | 90.00 | 90.00 | 90.00 | -180106.558 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | P212121 (19) | 12.205 | 13.124 | 14.176 | 90.00 | 90.00 | 90.00 | -1536.406 eV | 2.11% | 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.