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) | 8.028 | 11.455 | 12.153 | 62.50 | 76.73 | 69.54 | - | - | Download CIF |
| MACE | P-1 (2) | 7.795 | 11.074 | 11.811 | 66.86 | 77.48 | 70.04 | -626.021 eV | 2.03% | Download CIF |
| MACE-OFF | P-1 (2) | 7.912 | 11.116 | 11.535 | 65.03 | 78.55 | 70.17 | -74713.286 kJ/mol | 2.04% | Download CIF |
| UMA | P-1 (2) | 8.020 | 11.419 | 12.118 | 107.34 | 103.22 | 110.47 | -623.320 eV | 10.51% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.859 | 10.718 | 12.486 | 64.72 | 78.98 | 69.82 | -626.017 eV | 2.32% | Download CIF |
| GAFF+MACE-OFF Best | P-1 (2) | 7.911 | 11.134 | 11.566 | 64.97 | 78.78 | 69.79 | -74713.277 kJ/mol | 1.96% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.173 | 10.778 | 12.425 | 110.28 | 99.46 | 107.23 | -623.186 eV | 11.68% | 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.