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) | 8.162 | 6.480 | 21.680 | 90.00 | 90.94 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 7.978 | 6.447 | 22.552 | 90.00 | 93.12 | 90.00 | -844.265 eV | 1.33% | Download CIF |
| MACE-OFF | C2 (5) | 7.919 | 6.486 | 21.556 | 90.00 | 90.87 | 90.00 | -117184.480 kJ/mol | 0.61% | Download CIF |
| UMA | C2 (5) | 8.116 | 6.678 | 21.703 | 90.00 | 91.41 | 90.00 | -841.928 eV | 0.67% | Download CIF |
| GAFF+MACE | C2 (5) | 7.966 | 6.374 | 22.720 | 90.00 | 90.73 | 90.00 | -844.225 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 7.874 | 6.447 | 21.845 | 90.00 | 90.27 | 90.00 | -117184.443 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA Best | C2 (5) | 8.195 | 6.617 | 21.846 | 90.00 | 90.48 | 90.00 | -841.754 eV | 0.59% | 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.