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) | 43.103 | 7.287 | 11.519 | 90.00 | 102.05 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 40.820 | 7.564 | 11.386 | 90.00 | 101.34 | 90.00 | -2409.448 eV | 1.77% | Download CIF |
| MACE-OFF | C2/c (15) | 42.100 | 7.111 | 11.181 | 90.00 | 103.11 | 90.00 | -237289.637 kJ/mol | 1.38% | Download CIF |
| UMA Best | C2/c (15) | 43.115 | 7.288 | 11.521 | 90.00 | 102.06 | 90.00 | -2399.893 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 40.869 | 7.381 | 11.921 | 90.00 | 103.79 | 90.00 | -2408.837 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 41.593 | 7.065 | 11.721 | 90.00 | 102.78 | 90.00 | -237288.726 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | C2/c (15) | 41.759 | 7.255 | 12.002 | 90.00 | 102.32 | 90.00 | -2399.144 eV | 1.32% | 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.