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) | 24.983 | 13.485 | 7.312 | 90.00 | 105.91 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 23.567 | 12.981 | 7.736 | 90.00 | 107.07 | 90.00 | -1612.462 eV | 2.64% | Download CIF |
| MACE-OFF | C2/c (15) | 24.956 | 13.265 | 7.227 | 90.00 | 106.74 | 90.00 | -223092.035 kJ/mol | 0.56% | Download CIF |
| UMA Best | C2/c (15) | 25.053 | 13.465 | 7.397 | 90.00 | 105.43 | 90.00 | -1605.296 eV | 0.31% | Download CIF |
| GAFF+MACE | C2/c (15) | 23.404 | 12.965 | 7.772 | 90.00 | 106.85 | 90.00 | -1612.483 eV | 2.83% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 25.592 | 13.202 | 6.927 | 90.00 | 103.02 | 90.00 | -223092.045 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | C2/c (15) | 25.749 | 13.402 | 7.445 | 90.00 | 104.96 | 90.00 | -1605.191 eV | 1.00% | 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.