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) | 11.733 | 8.259 | 8.340 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 10.606 | 8.121 | 9.365 | 90.00 | 90.00 | 90.00 | -482.150 eV | 3.93% | Download CIF |
| MACE-OFF Best | Pna21 (33) | 11.618 | 8.234 | 8.335 | 90.00 | 90.00 | 90.00 | -95740.935 kJ/mol | 0.22% | Download CIF |
| UMA | Pna21 (33) | 11.973 | 8.396 | 8.512 | 90.00 | 90.00 | 90.00 | -481.358 eV | 0.96% | Download CIF |
| GAFF+MACE | Pna21 (33) | 10.637 | 8.117 | 9.357 | 90.00 | 90.00 | 90.00 | -482.145 eV | 3.88% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 11.533 | 8.223 | 8.392 | 90.00 | 90.00 | 90.00 | -95740.916 kJ/mol | 0.46% | Download CIF |
| GAFF+UMA | Pna21 (33) | 12.123 | 8.345 | 8.526 | 90.00 | 90.00 | 90.00 | -481.295 eV | 1.10% | 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.