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 | C2 (5) | 23.330 | 6.501 | 19.523 | 90.00 | 107.63 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 22.801 | 6.483 | 18.691 | 90.00 | 108.77 | 90.00 | -1738.369 eV | 1.24% | Download CIF |
| MACE-OFF | C2 (5) | 23.049 | 6.483 | 18.811 | 90.00 | 109.03 | 90.00 | -236122.466 kJ/mol | 0.99% | Download CIF |
| UMA Best | C2 (5) | 23.337 | 6.505 | 19.519 | 90.00 | 107.65 | 90.00 | -1731.062 eV | 0.02% | Download CIF |
| GAFF+MACE | C2 (5) | 22.868 | 6.490 | 18.606 | 90.00 | 108.75 | 90.00 | -1738.389 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 23.367 | 6.236 | 18.865 | 90.00 | 107.96 | 90.00 | -236122.478 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | C2 (5) | 23.969 | 6.047 | 19.489 | 90.00 | 106.67 | 90.00 | -1730.878 eV | 1.74% | 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.