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 | P21/c (14) | 5.356 | 13.590 | 14.265 | 90.00 | 97.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.043 | 13.988 | 17.356 | 90.00 | 101.89 | 90.00 | -657.589 eV | 8.64% | Download CIF |
| MACE-OFF | P21/c (14) | 5.221 | 13.258 | 13.690 | 90.00 | 94.53 | 90.00 | -80952.175 kJ/mol | 1.73% | Download CIF |
| UMA Best | P21/c (14) | 5.358 | 13.595 | 14.269 | 90.00 | 96.98 | 90.00 | -653.648 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.946 | 14.080 | 17.359 | 90.00 | 97.54 | 90.00 | -657.530 eV | 8.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.084 | 13.274 | 14.225 | 90.00 | 91.53 | 90.00 | -80952.137 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.953 | 13.246 | 15.112 | 90.00 | 91.23 | 90.00 | -653.537 eV | 3.20% | 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.