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) | 8.917 | 9.995 | 11.593 | 81.26 | 76.64 | 83.81 | - | - | Download CIF |
| MACE | P-1 (2) | 8.698 | 9.856 | 11.149 | 77.40 | 77.32 | 83.34 | -673.209 eV | 1.74% | Download CIF |
| MACE-OFF | P-1 (2) | 8.896 | 9.727 | 11.259 | 79.72 | 77.58 | 83.35 | -71742.959 kJ/mol | 1.24% | Download CIF |
| UMA Best | P-1 (2) | 8.907 | 9.986 | 11.569 | 81.26 | 76.68 | 83.77 | -670.017 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.757 | 9.944 | 11.070 | 76.48 | 77.26 | 81.05 | -673.121 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.125 | 9.747 | 10.961 | 77.16 | 76.90 | 79.88 | -71743.020 kJ/mol | 2.48% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.170 | 10.001 | 11.066 | 77.14 | 76.42 | 79.40 | -669.909 eV | 2.05% | 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.