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 | C2/c (15) | 32.126 | 5.159 | 12.930 | 90.00 | 92.52 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 31.953 | 5.040 | 12.593 | 90.00 | 91.96 | 90.00 | -1456.330 eV | 0.96% | Download CIF |
| MACE-OFF | C2/c (15) | 31.873 | 4.906 | 12.648 | 90.00 | 96.05 | 90.00 | -144748.188 kJ/mol | 1.64% | Download CIF |
| UMA Best | C2/c (15) | 32.087 | 5.135 | 12.826 | 90.00 | 93.17 | 90.00 | -1449.136 eV | 0.29% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.156 | 11.244 | 14.912 | 101.24 | 98.19 | 93.76 | -727.896 eV | 37.60% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.075 | 11.088 | 14.829 | 96.77 | 95.83 | 97.71 | -72373.899 kJ/mol | 36.77% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.267 | 11.490 | 14.859 | 97.89 | 96.16 | 97.79 | -724.239 eV | 38.15% | 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.