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 (5) | 31.746 | 6.974 | 8.123 | 90.00 | 102.94 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 31.406 | 7.092 | 7.253 | 90.00 | 96.36 | 90.00 | -1144.564 eV | 2.86% | Download CIF |
| MACE-OFF | C2 (5) | 31.387 | 6.721 | 7.873 | 90.00 | 102.99 | 90.00 | -140569.386 kJ/mol | 1.31% | Download CIF |
| UMA Best | C2 (5) | 31.750 | 6.975 | 8.125 | 90.00 | 102.93 | 90.00 | -1139.936 eV | 0.01% | Download CIF |
| GAFF+MACE | C2 (5) | 31.524 | 7.078 | 7.243 | 90.00 | 96.32 | 90.00 | -1144.567 eV | 2.78% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 31.845 | 6.700 | 7.701 | 90.00 | 101.75 | 90.00 | -140569.389 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | C2 (5) | 32.619 | 6.784 | 7.777 | 90.00 | 100.63 | 90.00 | -1139.848 eV | 1.84% | 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.