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) | 8.219 | 9.257 | 13.203 | 71.84 | 78.39 | 82.73 | - | - | Download CIF |
| MACE | P-1 (2) | 8.138 | 9.125 | 13.223 | 72.22 | 77.98 | 82.41 | -598.980 eV | 0.53% | Download CIF |
| MACE-OFF | P-1 (2) | 8.121 | 9.107 | 12.721 | 70.29 | 76.26 | 83.47 | -70553.617 kJ/mol | 1.49% | Download CIF |
| UMA Best | P-1 (2) | 8.207 | 9.218 | 13.228 | 71.61 | 78.09 | 82.75 | -596.698 eV | 0.18% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.114 | 9.039 | 13.256 | 73.06 | 77.43 | 82.87 | -598.986 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.149 | 9.170 | 12.731 | 68.92 | 74.97 | 84.01 | -70553.605 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.236 | 9.375 | 13.034 | 109.87 | 100.87 | 96.64 | -596.654 eV | 7.35% | 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.