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) | 8.446 | 10.800 | 14.181 | 90.00 | 106.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.490 | 10.601 | 13.559 | 90.00 | 106.80 | 90.00 | -822.430 eV | 1.16% | Download CIF |
| MACE-OFF | P21/c (14) | 8.035 | 10.765 | 14.163 | 90.00 | 107.92 | 90.00 | -103041.630 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 8.426 | 10.773 | 14.107 | 90.00 | 106.31 | 90.00 | -821.424 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.452 | 10.754 | 13.204 | 90.00 | 102.37 | 90.00 | -822.394 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.938 | 10.884 | 14.081 | 90.00 | 106.93 | 90.00 | -103041.623 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.352 | 10.909 | 13.795 | 90.00 | 101.89 | 90.00 | -821.341 eV | 1.22% | 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.