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 | P1 (1) | 10.085 | 12.662 | 17.448 | 72.98 | 75.83 | 79.28 | - | - | Download CIF |
| MACE | P1 (1) | 9.729 | 12.706 | 17.632 | 73.47 | 76.02 | 81.03 | -1384.758 eV | 1.05% | Download CIF |
| MACE-OFF | P1 (1) | 9.839 | 12.341 | 17.282 | 72.56 | 75.23 | 78.85 | -170693.699 kJ/mol | 1.12% | Download CIF |
| UMA Best | P1 (1) | 10.081 | 12.661 | 17.455 | 72.98 | 75.80 | 79.26 | -1379.754 eV | 0.02% | Download CIF |
| GAFF+MACE | P1 (1) | 9.545 | 12.377 | 17.875 | 75.05 | 76.77 | 83.00 | -1384.585 eV | 2.30% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 9.542 | 12.457 | 17.307 | 73.50 | 76.19 | 81.65 | -170693.447 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P1 (1) | 9.747 | 12.673 | 17.607 | 73.13 | 75.52 | 79.99 | -1379.529 eV | 0.84% | 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.