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) | 8.940 | 14.373 | 22.232 | 90.00 | 103.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.954 | 14.453 | 22.092 | 90.00 | 108.93 | 90.00 | -1748.926 eV | 0.76% | Download CIF |
| MACE-OFF Best | P21/c (14) | 8.934 | 14.371 | 22.238 | 90.00 | 103.09 | 90.00 | -292087.211 kJ/mol | 0.02% | Download CIF |
| UMA | P21/c (14) | 9.045 | 14.516 | 22.329 | 90.00 | 103.17 | 90.00 | -1740.967 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.742 | 14.120 | 21.830 | 90.00 | 102.03 | 90.00 | -1746.706 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.725 | 14.177 | 22.098 | 90.00 | 100.61 | 90.00 | -292086.706 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.817 | 14.653 | 22.175 | 90.00 | 101.14 | 90.00 | -1739.892 eV | 0.78% | 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.