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) | 6.630 | 8.975 | 16.408 | 88.73 | 89.67 | 79.51 | - | - | Download CIF |
| MACE | P-1 (2) | 6.543 | 8.954 | 16.271 | 88.38 | 89.45 | 80.57 | -648.244 eV | 0.55% | Download CIF |
| MACE-OFF | P-1 (2) | 6.528 | 8.818 | 16.019 | 88.41 | 89.41 | 79.47 | -69592.465 kJ/mol | 1.00% | Download CIF |
| UMA Best | P-1 (2) | 6.604 | 8.944 | 16.361 | 88.82 | 89.73 | 79.58 | -646.886 eV | 0.19% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.434 | 9.176 | 16.677 | 99.21 | 92.36 | 99.71 | -648.137 eV | 4.23% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.333 | 8.853 | 16.311 | 96.17 | 90.63 | 103.64 | -69592.304 kJ/mol | 4.09% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.405 | 9.132 | 16.923 | 100.18 | 93.75 | 101.37 | -646.512 eV | 4.84% | 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.