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) | 8.142 | 9.840 | 11.816 | 67.34 | 77.46 | 79.08 | - | - | Download CIF |
| MACE | P-1 (2) | 8.136 | 9.854 | 11.800 | 67.09 | 77.25 | 79.35 | -589.404 eV | 0.13% | Download CIF |
| MACE-OFF | P-1 (2) | 7.923 | 9.630 | 11.612 | 68.46 | 77.81 | 78.96 | -60402.316 kJ/mol | 1.24% | Download CIF |
| UMA Best | P-1 (2) | 8.157 | 9.859 | 11.837 | 67.38 | 77.48 | 79.08 | -588.088 eV | 0.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.162 | 9.995 | 11.679 | 67.13 | 76.21 | 79.07 | -589.432 eV | 0.63% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.866 | 9.755 | 11.601 | 68.33 | 77.20 | 78.12 | -60402.303 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.976 | 10.218 | 11.857 | 67.40 | 76.54 | 78.35 | -588.068 eV | 1.20% | 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.