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) | 27.325 | 7.319 | 14.331 | 90.00 | 97.04 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 26.866 | 7.040 | 14.221 | 90.00 | 95.01 | 90.00 | -1853.060 eV | 1.23% | Download CIF |
| MACE-OFF | C2/c (15) | 27.203 | 7.065 | 14.089 | 90.00 | 97.99 | 90.00 | -199625.760 kJ/mol | 1.02% | Download CIF |
| UMA Best | C2/c (15) | 27.324 | 7.319 | 14.333 | 90.00 | 97.02 | 90.00 | -1846.951 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 26.869 | 7.044 | 14.215 | 90.00 | 95.00 | 90.00 | -1853.060 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 27.147 | 7.071 | 14.096 | 90.00 | 98.27 | 90.00 | -199625.774 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | C2/c (15) | 27.254 | 7.253 | 14.368 | 90.00 | 97.08 | 90.00 | -1846.864 eV | 0.24% | 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.