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 | P-1 (2) | 7.267 | 10.695 | 20.349 | 98.94 | 90.63 | 106.47 | - | - | Download CIF |
| MACE | P-1 (2) | 7.177 | 10.763 | 20.530 | 101.31 | 92.19 | 108.67 | -994.041 eV | 1.03% | Download CIF |
| MACE-OFF | P-1 (2) | 7.221 | 10.392 | 19.803 | 98.03 | 90.58 | 106.98 | -97760.140 kJ/mol | 1.16% | Download CIF |
| UMA Best | P-1 (2) | 7.271 | 10.699 | 20.357 | 98.94 | 90.62 | 106.48 | -992.116 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.192 | 10.504 | 20.656 | 99.07 | 91.00 | 107.23 | -993.741 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.117 | 10.249 | 20.096 | 97.42 | 90.54 | 106.83 | -97760.115 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.158 | 10.437 | 20.501 | 98.01 | 90.39 | 106.65 | -992.068 eV | 0.90% | 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.