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) | 7.561 | 10.452 | 19.516 | 76.03 | 89.53 | 84.05 | - | - | Download CIF |
| MACE | P-1 (2) | 7.995 | 9.829 | 19.240 | 76.65 | 89.27 | 84.02 | -1001.468 eV | 2.27% | Download CIF |
| MACE-OFF Best | P-1 (2) | 7.538 | 10.308 | 19.486 | 76.01 | 89.69 | 84.69 | -127979.851 kJ/mol | 0.38% | Download CIF |
| UMA | P-1 (2) | 7.676 | 10.512 | 19.551 | 76.19 | 89.63 | 83.34 | -998.058 eV | 0.47% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.364 | 9.827 | 18.894 | 86.77 | 79.91 | 82.48 | -1001.669 eV | 5.33% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.604 | 9.155 | 19.269 | 93.37 | 102.81 | 92.40 | -127979.634 kJ/mol | 8.19% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.875 | 9.304 | 19.504 | 95.09 | 100.34 | 93.37 | -997.882 eV | 8.36% | 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.