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) | 11.887 | 9.442 | 21.993 | 90.00 | 98.23 | 90.00 | - | - | Download CIF |
| MACE Best | C2/c (15) | 11.839 | 9.377 | 21.800 | 90.00 | 98.47 | 90.00 | -1692.584 eV | 0.35% | Download CIF |
| MACE-OFF | C2/c (15) | 11.714 | 9.387 | 21.730 | 90.00 | 99.51 | 90.00 | -189918.939 kJ/mol | 0.66% | Download CIF |
| UMA | C2/c (15) | 12.060 | 9.429 | 22.079 | 90.00 | 97.48 | 90.00 | -1686.956 eV | 0.40% | Download CIF |
| GAFF+MACE | C2/c (15) | 13.305 | 8.578 | 20.982 | 90.00 | 101.34 | 90.00 | -1692.312 eV | 4.57% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 12.615 | 9.071 | 21.208 | 90.00 | 102.07 | 90.00 | -189918.826 kJ/mol | 2.63% | Download CIF |
| GAFF+UMA | C2/c (15) | 13.094 | 8.929 | 21.625 | 90.00 | 99.58 | 90.00 | -1686.404 eV | 3.00% | 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.