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) | 18.382 | 8.655 | 27.054 | 90.00 | 102.55 | 90.00 | - | - | Download CIF |
| MACE Best | C2 (5) | 18.356 | 8.651 | 26.999 | 90.00 | 102.55 | 90.00 | -2860.756 eV | 0.07% | Download CIF |
| MACE-OFF | C2 (5) | 18.362 | 8.526 | 26.864 | 90.00 | 102.04 | 90.00 | -283526.407 kJ/mol | 0.43% | Download CIF |
| UMA | C2 (5) | 18.558 | 8.726 | 27.136 | 90.00 | 102.47 | 90.00 | -2853.754 eV | 0.36% | Download CIF |
| GAFF+MACE | C2 (5) | 17.912 | 8.528 | 26.928 | 90.00 | 102.36 | 90.00 | -2861.581 eV | 0.77% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 18.120 | 8.434 | 26.710 | 90.00 | 101.63 | 90.00 | -283526.697 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | C2 (5) | 18.398 | 8.625 | 26.878 | 90.00 | 102.43 | 90.00 | -2854.065 eV | 0.19% | 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.