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/c (15) | 24.777 | 12.515 | 19.325 | 90.00 | 113.11 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 24.342 | 11.821 | 19.145 | 90.00 | 116.13 | 90.00 | -3703.370 eV | 1.65% | Download CIF |
| MACE-OFF | C2/c (15) | 24.500 | 12.258 | 19.153 | 90.00 | 113.47 | 90.00 | -379380.917 kJ/mol | 0.71% | Download CIF |
| UMA Best | C2/c (15) | 24.736 | 12.429 | 19.304 | 90.00 | 113.19 | 90.00 | -3680.558 eV | 0.17% | Download CIF |
| GAFF+MACE | C2/c (15) | 24.260 | 11.863 | 19.170 | 90.00 | 116.35 | 90.00 | -3703.375 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 24.409 | 12.115 | 19.059 | 90.00 | 113.24 | 90.00 | -379380.802 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | C2/c (15) | 24.230 | 12.359 | 19.355 | 90.00 | 114.18 | 90.00 | -3680.490 eV | 0.70% | 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.