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) | 14.789 | 14.789 | 14.979 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | I41/a (88) | 14.872 | 14.872 | 14.843 | 90.00 | 90.00 | 90.00 | -2292.006 eV | 0.34% | Download CIF |
| MACE-OFF | I41/a (88) | 14.590 | 14.590 | 15.061 | 90.00 | 90.00 | 90.00 | -304537.200 kJ/mol | 0.54% | Download CIF |
| UMA Best | I41/a (88) | 14.791 | 14.791 | 14.981 | 90.00 | 90.00 | 90.00 | -2285.114 eV | 0.01% | Download CIF |
| GAFF+MACE | I41/a (88) | 15.075 | 15.075 | 14.581 | 90.00 | 90.00 | 90.00 | -2292.515 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | I41/a (88) | 14.579 | 14.579 | 15.127 | 90.00 | 90.00 | 90.00 | -304537.134 kJ/mol | 0.64% | Download CIF |
| GAFF+UMA | I41/a (88) | 14.870 | 14.870 | 15.052 | 90.00 | 90.00 | 90.00 | -2285.046 eV | 0.27% | 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.