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 | I41/a (88) | 19.531 | 19.531 | 14.131 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | I41/a (88) | 19.242 | 19.242 | 13.874 | 90.00 | 90.00 | 90.00 | -3459.619 eV | 0.80% | Download CIF |
| MACE-OFF | I41/a (88) | 19.107 | 19.107 | 13.938 | 90.00 | 90.00 | 90.00 | -407349.196 kJ/mol | 0.95% | Download CIF |
| UMA Best | I41/a (88) | 19.241 | 19.241 | 14.095 | 90.00 | 90.00 | 90.00 | -3450.973 eV | 0.54% | Download CIF |
| GAFF+MACE | I41/a (88) | 19.192 | 19.192 | 13.891 | 90.00 | 90.00 | 90.00 | -3459.623 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | I41/a (88) | 19.033 | 19.033 | 13.844 | 90.00 | 90.00 | 90.00 | -407349.329 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | I41/a (88) | 19.169 | 19.169 | 14.216 | 90.00 | 90.00 | 90.00 | -3450.509 eV | 0.72% | 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.