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) | 10.677 | 13.088 | 18.338 | 83.67 | 73.14 | 75.90 | - | - | Download CIF |
| MACE | P-1 (2) | 10.473 | 13.114 | 18.108 | 81.79 | 73.48 | 75.14 | -1589.329 eV | 0.84% | Download CIF |
| MACE-OFF Best | P-1 (2) | 10.663 | 12.877 | 18.381 | 83.79 | 73.28 | 76.25 | -190950.743 kJ/mol | 0.39% | Download CIF |
| UMA | P-1 (2) | 10.787 | 13.274 | 18.537 | 83.55 | 73.17 | 75.89 | -1585.243 eV | 0.60% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.488 | 13.210 | 17.967 | 89.89 | 73.22 | 75.09 | -1589.365 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.532 | 12.882 | 18.069 | 87.81 | 73.19 | 77.19 | -190950.848 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.667 | 13.343 | 18.208 | 88.34 | 73.39 | 75.77 | -1585.273 eV | 0.93% | 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.