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) | 8.088 | 8.301 | 37.117 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.960 | 8.231 | 36.289 | 90.00 | 90.00 | 90.00 | -1601.853 eV | 0.78% | Download CIF |
| MACE-OFF | P212121 (19) | 7.853 | 8.183 | 37.015 | 90.00 | 90.00 | 90.00 | -183072.248 kJ/mol | 0.77% | Download CIF |
| UMA Best | P212121 (19) | 8.087 | 8.300 | 37.129 | 90.00 | 90.00 | 90.00 | -1594.240 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.954 | 8.304 | 35.729 | 90.00 | 90.00 | 90.00 | -1602.106 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.738 | 8.149 | 36.574 | 90.00 | 90.00 | 90.00 | -183072.415 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.940 | 8.197 | 36.927 | 90.00 | 90.00 | 90.00 | -1594.054 eV | 0.60% | 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.