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) | 8.041 | 9.329 | 9.859 | 103.50 | 113.48 | 96.05 | - | - | Download CIF |
| MACE | P-1 (2) | 8.051 | 9.013 | 9.849 | 101.69 | 113.95 | 95.45 | -462.386 eV | 0.87% | Download CIF |
| MACE-OFF | P-1 (2) | 7.727 | 9.083 | 9.712 | 103.82 | 113.04 | 93.70 | -49695.149 kJ/mol | 1.63% | Download CIF |
| UMA Best | P-1 (2) | 8.046 | 9.337 | 9.870 | 103.46 | 113.51 | 96.06 | -460.234 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.043 | 8.890 | 9.661 | 94.59 | 112.10 | 99.44 | -462.505 eV | 2.39% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.159 | 8.971 | 9.190 | 94.28 | 102.81 | 108.79 | -49695.116 kJ/mol | 5.04% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.523 | 9.211 | 9.274 | 94.17 | 109.36 | 103.68 | -460.078 eV | 4.15% | 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.