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) | 6.073 | 40.437 | 7.828 | 90.00 | 90.19 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.986 | 39.584 | 7.397 | 90.00 | 91.02 | 90.00 | -1244.366 eV | 1.58% | Download CIF |
| MACE-OFF | P21 (4) | 5.936 | 39.667 | 7.432 | 90.00 | 91.55 | 90.00 | -140931.237 kJ/mol | 1.66% | Download CIF |
| UMA Best | P21 (4) | 6.075 | 40.458 | 7.829 | 90.00 | 90.21 | 90.00 | -1238.776 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 5.975 | 39.376 | 7.467 | 90.00 | 91.20 | 90.00 | -1244.401 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.922 | 39.751 | 7.522 | 90.00 | 91.39 | 90.00 | -140931.019 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21 (4) | 5.925 | 39.974 | 7.882 | 90.00 | 91.86 | 90.00 | -1238.647 eV | 0.87% | 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.