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) | 14.533 | 7.047 | 34.203 | 90.00 | 90.77 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 13.895 | 7.029 | 33.645 | 90.00 | 93.34 | 90.00 | -2314.682 eV | 1.29% | Download CIF |
| MACE-OFF | C2/c (15) | 14.196 | 6.903 | 34.182 | 90.00 | 91.43 | 90.00 | -282282.745 kJ/mol | 0.80% | Download CIF |
| UMA Best | C2/c (15) | 14.536 | 7.048 | 34.212 | 90.00 | 90.77 | 90.00 | -2306.921 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 13.846 | 7.002 | 33.958 | 90.00 | 93.33 | 90.00 | -2314.706 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 14.134 | 6.876 | 34.388 | 90.00 | 92.00 | 90.00 | -282282.523 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | C2/c (15) | 14.417 | 7.010 | 34.668 | 90.00 | 91.03 | 90.00 | -2306.725 eV | 0.47% | 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.