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 | P21 (4) | 10.882 | 5.422 | 13.168 | 90.00 | 109.80 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.637 | 5.434 | 13.333 | 90.00 | 111.40 | 90.00 | -502.563 eV | 0.77% | Download CIF |
| MACE-OFF | P21 (4) | 10.443 | 5.313 | 12.844 | 90.00 | 111.29 | 90.00 | -49163.725 kJ/mol | 1.55% | Download CIF |
| UMA Best | P21 (4) | 10.799 | 5.368 | 13.120 | 90.00 | 110.02 | 90.00 | -500.734 eV | 0.37% | Download CIF |
| GAFF+MACE | P21 (4) | 10.332 | 5.552 | 12.823 | 90.00 | 107.15 | 90.00 | -502.424 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.998 | 5.435 | 12.698 | 90.00 | 107.35 | 90.00 | -49163.667 kJ/mol | 2.21% | Download CIF |
| GAFF+UMA | P21 (4) | 10.383 | 5.553 | 12.841 | 90.00 | 107.28 | 90.00 | -500.607 eV | 1.82% | 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.