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) | 11.493 | 17.348 | 9.580 | 90.00 | 91.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.416 | 17.443 | 9.213 | 90.00 | 95.84 | 90.00 | -1259.835 eV | 1.26% | Download CIF |
| MACE-OFF | P21/c (14) | 11.440 | 16.981 | 9.222 | 90.00 | 91.02 | 90.00 | -159366.444 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 11.491 | 17.371 | 9.372 | 90.00 | 91.25 | 90.00 | -1253.587 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.420 | 17.357 | 9.221 | 90.00 | 95.96 | 90.00 | -1259.904 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.444 | 16.708 | 9.479 | 90.00 | 93.45 | 90.00 | -159366.396 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.508 | 16.762 | 9.603 | 90.00 | 93.31 | 90.00 | -1253.605 eV | 0.81% | 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.