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) | 7.960 | 15.404 | 28.283 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.826 | 15.213 | 27.460 | 90.00 | 90.00 | 90.00 | -2271.824 eV | 0.97% | Download CIF |
| MACE-OFF | P212121 (19) | 7.729 | 14.948 | 27.475 | 90.00 | 90.00 | 90.00 | -248927.486 kJ/mol | 1.45% | Download CIF |
| UMA Best | P212121 (19) | 7.954 | 15.388 | 28.271 | 90.00 | 90.00 | 90.00 | -2261.278 eV | 0.04% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.800 | 15.180 | 27.521 | 90.00 | 90.00 | 90.00 | -2271.857 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.674 | 14.912 | 27.296 | 90.00 | 90.00 | 90.00 | -248927.826 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.833 | 15.247 | 28.142 | 90.00 | 90.00 | 90.00 | -2261.347 eV | 0.52% | 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.