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 | P-1 (2) | 5.750 | 10.504 | 14.432 | 87.33 | 82.36 | 81.26 | - | - | Download CIF |
| MACE | P-1 (2) | 5.607 | 10.393 | 14.104 | 87.48 | 82.49 | 81.57 | -580.351 eV | 1.02% | Download CIF |
| MACE-OFF | P-1 (2) | 5.571 | 10.219 | 13.996 | 87.41 | 83.17 | 82.16 | -58404.200 kJ/mol | 1.64% | Download CIF |
| UMA Best | P-1 (2) | 5.710 | 10.451 | 14.323 | 87.38 | 82.60 | 81.35 | -577.780 eV | 0.36% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.485 | 10.161 | 14.537 | 91.07 | 98.84 | 97.26 | -580.115 eV | 4.79% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.529 | 9.996 | 14.283 | 90.88 | 100.77 | 96.90 | -58404.252 kJ/mol | 5.10% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.597 | 10.235 | 14.695 | 91.26 | 99.25 | 98.16 | -577.660 eV | 4.67% | 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.