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 | C2/c (15) | 26.668 | 6.913 | 18.139 | 90.00 | 92.54 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 26.691 | 6.912 | 18.125 | 90.00 | 92.72 | 90.00 | -2322.905 eV | 0.05% | Download CIF |
| MACE-OFF | C2/c (15) | 26.129 | 6.813 | 17.816 | 90.00 | 92.82 | 90.00 | -246297.546 kJ/mol | 0.90% | Download CIF |
| UMA Best | C2/c (15) | 26.672 | 6.914 | 18.142 | 90.00 | 92.53 | 90.00 | -2316.134 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 26.801 | 6.810 | 17.922 | 90.00 | 95.59 | 90.00 | -2323.105 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 26.436 | 6.854 | 17.434 | 90.00 | 93.07 | 90.00 | -246297.450 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | C2/c (15) | 26.866 | 6.915 | 17.959 | 90.00 | 93.58 | 90.00 | -2315.859 eV | 0.39% | 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.