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) | 6.738 | 9.407 | 19.382 | 99.22 | 98.45 | 95.38 | - | - | Download CIF |
| MACE | P-1 (2) | 6.584 | 9.379 | 19.408 | 98.51 | 98.63 | 95.35 | -813.299 eV | 0.54% | Download CIF |
| MACE-OFF | P-1 (2) | 6.616 | 9.173 | 19.055 | 100.23 | 99.02 | 93.79 | -85471.392 kJ/mol | 1.29% | Download CIF |
| UMA Best | P-1 (2) | 6.742 | 9.413 | 19.390 | 99.23 | 98.46 | 95.38 | -809.875 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.317 | 9.561 | 19.260 | 81.31 | 82.01 | 85.95 | -813.398 eV | 5.47% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.521 | 9.253 | 19.043 | 99.62 | 99.63 | 93.08 | -85471.369 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.628 | 9.479 | 19.443 | 99.18 | 99.25 | 94.18 | -809.806 eV | 0.64% | 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.