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) | 18.085 | 10.432 | 11.530 | 90.00 | 107.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.672 | 10.431 | 10.989 | 90.00 | 107.30 | 90.00 | -1468.605 eV | 1.19% | Download CIF |
| MACE-OFF | P21/c (14) | 17.581 | 10.336 | 10.898 | 90.00 | 107.32 | 90.00 | -144431.083 kJ/mol | 1.56% | Download CIF |
| UMA Best | P21/c (14) | 18.085 | 10.435 | 11.529 | 90.00 | 107.00 | 90.00 | -1462.879 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.474 | 10.262 | 10.768 | 90.00 | 106.35 | 90.00 | -1468.304 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.377 | 10.209 | 10.830 | 90.00 | 105.31 | 90.00 | -144430.796 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.030 | 10.397 | 11.398 | 90.00 | 106.94 | 90.00 | -1462.827 eV | 0.31% | 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.