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) | 23.949 | 6.804 | 22.893 | 90.00 | 117.66 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 23.304 | 6.820 | 22.160 | 90.00 | 117.18 | 90.00 | -2174.189 eV | 1.07% | Download CIF |
| MACE-OFF | C2/c (15) | 22.155 | 6.741 | 22.201 | 90.00 | 116.88 | 90.00 | -220467.824 kJ/mol | 1.98% | Download CIF |
| UMA Best | C2/c (15) | 23.206 | 6.866 | 22.688 | 90.00 | 117.45 | 90.00 | -2166.067 eV | 0.84% | Download CIF |
| GAFF+MACE | C2/c (15) | 22.835 | 6.625 | 22.812 | 90.00 | 117.01 | 90.00 | -2174.225 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 21.818 | 6.782 | 22.739 | 90.00 | 117.33 | 90.00 | -220467.631 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | C2/c (15) | 22.595 | 6.712 | 23.489 | 90.00 | 117.02 | 90.00 | -2165.930 eV | 1.66% | 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.