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) | 26.052 | 13.094 | 14.601 | 90.00 | 108.12 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 26.022 | 12.860 | 14.524 | 90.00 | 107.70 | 90.00 | -3153.269 eV | 0.44% | Download CIF |
| MACE-OFF | C2/c (15) | 25.444 | 12.581 | 14.144 | 90.00 | 107.56 | 90.00 | -305314.083 kJ/mol | 1.61% | Download CIF |
| UMA Best | C2/c (15) | 26.006 | 13.064 | 14.473 | 90.00 | 107.67 | 90.00 | -3140.467 eV | 0.26% | Download CIF |
| GAFF+MACE | C2/c (15) | 25.809 | 12.773 | 15.010 | 90.00 | 109.47 | 90.00 | -3152.945 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 25.575 | 12.695 | 14.435 | 90.00 | 108.30 | 90.00 | -305313.647 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | C2/c (15) | 25.765 | 12.924 | 14.779 | 90.00 | 109.00 | 90.00 | -3140.225 eV | 0.68% | 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.