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 | Cc (9) | 10.019 | 19.625 | 8.014 | 90.00 | 125.83 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 10.148 | 18.439 | 8.217 | 90.00 | 128.02 | 90.00 | -826.667 eV | 1.85% | Download CIF |
| MACE-OFF | Cc (9) | 9.776 | 19.234 | 7.973 | 90.00 | 125.53 | 90.00 | -93668.661 kJ/mol | 0.85% | Download CIF |
| UMA Best | Cc (9) | 10.009 | 19.605 | 8.007 | 90.00 | 125.74 | 90.00 | -822.724 eV | 0.06% | Download CIF |
| GAFF+MACE | Cc (9) | 10.122 | 18.112 | 8.220 | 90.00 | 127.31 | 90.00 | -826.672 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 9.501 | 18.883 | 8.196 | 90.00 | 124.43 | 90.00 | -93668.558 kJ/mol | 2.00% | Download CIF |
| GAFF+UMA | Cc (9) | 9.625 | 19.065 | 8.266 | 90.00 | 123.08 | 90.00 | -822.421 eV | 1.91% | 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.