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/m (12) | 20.812 | 6.741 | 8.079 | 90.00 | 90.86 | 90.00 | - | - | Download CIF |
| MACE | C2/m (12) | 20.397 | 6.903 | 7.891 | 90.00 | 90.50 | 90.00 | -781.784 eV | 1.16% | Download CIF |
| MACE-OFF | C2/m (12) | 20.859 | 6.721 | 7.994 | 90.00 | 90.29 | 90.00 | -91274.521 kJ/mol | 0.31% | Download CIF |
| UMA Best | C2/m (12) | 20.820 | 6.755 | 8.078 | 90.00 | 90.93 | 90.00 | -779.011 eV | 0.05% | Download CIF |
| GAFF+MACE | C2 (5) | 20.376 | 6.914 | 7.904 | 90.00 | 90.18 | 90.00 | -781.777 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 20.695 | 6.681 | 8.046 | 90.00 | 90.99 | 90.00 | -91274.469 kJ/mol | 0.32% | Download CIF |
| GAFF+UMA | C2/m (12) | 20.777 | 6.880 | 8.154 | 90.00 | 90.48 | 90.00 | -778.983 eV | 0.56% | 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.