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 | Pbca (61) | 7.909 | 10.109 | 30.369 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.914 | 10.176 | 30.190 | 90.00 | 90.00 | 90.00 | -1723.182 eV | 0.22% | Download CIF |
| MACE-OFF | Pbca (61) | 7.560 | 9.953 | 30.136 | 90.00 | 90.00 | 90.00 | -210936.290 kJ/mol | 1.12% | Download CIF |
| UMA Best | Pbca (61) | 7.910 | 10.111 | 30.379 | 90.00 | 90.00 | 90.00 | -1722.300 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.765 | 10.345 | 30.121 | 90.00 | 90.00 | 90.00 | -1723.138 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.492 | 10.067 | 30.072 | 90.00 | 90.00 | 90.00 | -210936.147 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.860 | 10.202 | 30.271 | 90.00 | 90.00 | 90.00 | -1721.898 eV | 0.31% | 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.