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 | P-1 (2) | 6.570 | 10.657 | 11.072 | 101.19 | 104.49 | 106.41 | - | - | Download CIF |
| MACE | P-1 (2) | 6.438 | 10.472 | 10.978 | 101.03 | 106.06 | 106.20 | -467.696 eV | 0.94% | Download CIF |
| MACE-OFF | P-1 (2) | 6.356 | 10.533 | 10.852 | 101.96 | 104.82 | 106.95 | -57094.324 kJ/mol | 1.22% | Download CIF |
| UMA Best | P-1 (2) | 6.573 | 10.660 | 11.073 | 101.23 | 104.48 | 106.44 | -466.163 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.340 | 10.128 | 11.160 | 99.75 | 96.80 | 97.08 | -467.342 eV | 3.25% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.322 | 10.512 | 10.768 | 101.63 | 104.83 | 106.34 | -57094.315 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.575 | 10.838 | 10.864 | 102.35 | 104.95 | 100.09 | -465.961 eV | 1.35% | 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.