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) | 4.693 | 11.412 | 31.741 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.390 | 11.148 | 31.963 | 90.00 | 90.00 | 90.00 | -1111.272 eV | 1.58% | Download CIF |
| MACE-OFF | P212121 (19) | 4.447 | 11.399 | 31.449 | 90.00 | 90.00 | 90.00 | -130263.770 kJ/mol | 1.05% | Download CIF |
| UMA Best | P212121 (19) | 4.631 | 11.393 | 31.799 | 90.00 | 90.00 | 90.00 | -1109.752 eV | 0.28% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.273 | 11.001 | 32.168 | 90.00 | 90.00 | 90.00 | -1111.394 eV | 2.32% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.311 | 11.235 | 31.857 | 90.00 | 90.00 | 90.00 | -130263.774 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.503 | 11.331 | 32.010 | 90.00 | 90.00 | 90.00 | -1109.749 eV | 0.94% | 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.