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 | Pna21 (33) | 11.760 | 8.269 | 8.357 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 10.610 | 8.120 | 9.364 | 90.00 | 90.00 | 90.00 | -482.149 eV | 3.94% | Download CIF |
| MACE-OFF | Pna21 (33) | 11.493 | 8.231 | 8.430 | 90.00 | 90.00 | 90.00 | -95740.940 kJ/mol | 0.60% | Download CIF |
| UMA | Pna21 (33) | 11.975 | 8.393 | 8.512 | 90.00 | 90.00 | 90.00 | -481.358 eV | 0.86% | Download CIF |
| GAFF+MACE | Pna21 (33) | 10.625 | 8.118 | 9.361 | 90.00 | 90.00 | 90.00 | -482.146 eV | 3.91% | Download CIF |
| GAFF+MACE-OFF Best | Pna21 (33) | 11.532 | 8.223 | 8.393 | 90.00 | 90.00 | 90.00 | -95740.917 kJ/mol | 0.49% | Download CIF |
| GAFF+UMA | Pna21 (33) | 12.100 | 8.362 | 8.514 | 90.00 | 90.00 | 90.00 | -481.309 eV | 0.98% | 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.