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 | P212121 (19) | 8.145 | 12.238 | 14.186 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.654 | 12.217 | 14.150 | 90.00 | 90.00 | 90.00 | -986.712 eV | 1.08% | Download CIF |
| MACE-OFF | P212121 (19) | 8.068 | 12.109 | 13.888 | 90.00 | 90.00 | 90.00 | -151499.884 kJ/mol | 0.68% | Download CIF |
| UMA Best | P212121 (19) | 8.149 | 12.241 | 14.192 | 90.00 | 90.00 | 90.00 | -983.929 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.915 | 11.773 | 14.563 | 90.00 | 90.00 | 90.00 | -986.618 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.084 | 11.964 | 14.111 | 90.00 | 90.00 | 90.00 | -151499.881 kJ/mol | 0.59% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.188 | 12.280 | 14.241 | 90.00 | 90.00 | 90.00 | -983.747 eV | 0.21% | 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.