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) | 14.086 | 7.331 | 18.892 | 90.00 | 110.29 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 14.086 | 7.331 | 18.892 | 90.00 | 110.29 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 14.256 | 7.162 | 18.097 | 90.00 | 111.45 | 90.00 | -195184.157 kJ/mol | 1.39% | Download CIF |
| UMA | P21/c (14) | 14.169 | 7.395 | 19.023 | 90.00 | 110.34 | 90.00 | -1061.565 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.086 | 7.331 | 18.892 | 90.00 | 110.29 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.134 | 7.199 | 18.829 | 90.00 | 110.78 | 90.00 | -195899.445 kJ/mol | 0.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.147 | 7.419 | 19.062 | 90.00 | 110.73 | 90.00 | -1061.397 eV | 0.46% | 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.