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/c (15) | 17.510 | 10.542 | 14.964 | 90.00 | 107.89 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 16.876 | 10.621 | 15.407 | 90.00 | 107.77 | 90.00 | -1737.381 eV | 1.23% | Download CIF |
| MACE-OFF | C2/c (15) | 17.233 | 10.499 | 14.494 | 90.00 | 106.55 | 90.00 | -218136.662 kJ/mol | 0.98% | Download CIF |
| UMA Best | C2/c (15) | 17.515 | 10.545 | 14.967 | 90.00 | 107.88 | 90.00 | -1734.348 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 16.885 | 10.605 | 15.522 | 90.00 | 110.09 | 90.00 | -1736.739 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 20.349 | 10.598 | 13.441 | 90.00 | 118.23 | 90.00 | -218134.754 kJ/mol | 5.44% | Download CIF |
| GAFF+UMA | C2/c (15) | 18.321 | 10.627 | 14.801 | 90.00 | 110.27 | 90.00 | -1734.047 eV | 1.31% | 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.