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) | 7.805 | 8.261 | 11.869 | 91.06 | 108.89 | 113.92 | - | - | Download CIF |
| MACE | P-1 (2) | 7.788 | 8.099 | 11.569 | 108.98 | 91.25 | 115.64 | -439.015 eV | 4.24% | Download CIF |
| MACE-OFF | P-1 (2) | 7.559 | 8.231 | 11.642 | 92.62 | 108.23 | 113.92 | -52721.939 kJ/mol | 1.11% | Download CIF |
| UMA Best | P-1 (2) | 7.803 | 8.268 | 11.883 | 91.13 | 108.88 | 113.93 | -437.712 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.782 | 8.091 | 11.465 | 106.67 | 93.03 | 115.39 | -439.040 eV | 4.01% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.611 | 8.214 | 11.430 | 73.99 | 74.22 | 65.77 | -52721.912 kJ/mol | 10.37% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.818 | 8.303 | 11.270 | 75.95 | 75.92 | 65.97 | -437.646 eV | 9.84% | 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.