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) | 8.521 | 9.707 | 17.867 | 79.45 | 84.31 | 88.41 | - | - | Download CIF |
| MACE | P-1 (2) | 7.822 | 10.308 | 18.312 | 105.44 | 95.33 | 90.35 | -964.264 eV | 6.42% | Download CIF |
| MACE-OFF | P-1 (2) | 8.342 | 9.548 | 17.093 | 80.91 | 83.94 | 88.76 | -103968.101 kJ/mol | 1.55% | Download CIF |
| UMA Best | P-1 (2) | 8.523 | 9.716 | 17.871 | 79.49 | 84.31 | 88.41 | -961.798 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.892 | 10.048 | 18.456 | 74.60 | 84.66 | 89.88 | -964.093 eV | 2.98% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.162 | 9.751 | 17.366 | 78.25 | 84.24 | 89.45 | -103967.977 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.430 | 9.800 | 17.817 | 78.54 | 84.21 | 89.41 | -961.739 eV | 0.57% | 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.