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) | 7.359 | 11.640 | 18.735 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.404 | 11.502 | 18.003 | 90.00 | 90.00 | 90.00 | -1007.072 eV | 0.95% | Download CIF |
| MACE-OFF Best | P212121 (19) | 7.381 | 11.677 | 18.350 | 90.00 | 90.00 | 90.00 | -190139.324 kJ/mol | 0.45% | Download CIF |
| UMA | P212121 (19) | 7.434 | 11.813 | 19.047 | 90.00 | 90.00 | 90.00 | -1001.647 eV | 0.70% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.309 | 11.516 | 18.174 | 90.00 | 90.00 | 90.00 | -1007.436 eV | 0.79% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.470 | 11.611 | 18.352 | 90.00 | 90.00 | 90.00 | -190139.312 kJ/mol | 0.63% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.330 | 11.674 | 19.504 | 90.00 | 90.00 | 90.00 | -1001.588 eV | 0.80% | 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.