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) | 21.298 | 5.004 | 12.918 | 90.00 | 96.66 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.234 | 4.982 | 12.866 | 90.00 | 96.54 | 90.00 | -929.347 eV | 0.20% | Download CIF |
| MACE-OFF | C2/c (15) | 21.112 | 4.989 | 12.772 | 90.00 | 96.36 | 90.00 | -136230.946 kJ/mol | 0.41% | Download CIF |
| UMA Best | C2/c (15) | 21.181 | 5.005 | 12.900 | 90.00 | 97.09 | 90.00 | -926.231 eV | 0.16% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.402 | 4.923 | 12.822 | 90.00 | 96.70 | 90.00 | -929.358 eV | 0.48% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 20.200 | 5.363 | 12.045 | 90.00 | 90.41 | 90.00 | -136231.050 kJ/mol | 3.76% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.302 | 5.158 | 13.099 | 90.00 | 98.99 | 90.00 | -926.254 eV | 1.74% | 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.