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 | P21/c (14) | 14.994 | 7.419 | 17.705 | 90.00 | 122.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.461 | 7.150 | 18.142 | 90.00 | 124.99 | 90.00 | -1110.310 eV | 1.87% | Download CIF |
| MACE-OFF | P21/c (14) | 14.212 | 7.313 | 17.545 | 90.00 | 123.44 | 90.00 | -132826.854 kJ/mol | 1.38% | Download CIF |
| UMA Best | P21/c (14) | 14.862 | 7.349 | 17.650 | 90.00 | 122.89 | 90.00 | -1106.226 eV | 0.42% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.568 | 7.156 | 18.022 | 90.00 | 124.98 | 90.00 | -1110.280 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.173 | 7.304 | 17.558 | 90.00 | 123.11 | 90.00 | -132826.832 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.652 | 7.359 | 17.839 | 90.00 | 122.25 | 90.00 | -1106.157 eV | 0.65% | 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.