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) | 11.908 | 15.645 | 9.255 | 90.00 | 91.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.105 | 14.973 | 9.421 | 90.00 | 93.44 | 90.00 | -1179.893 eV | 1.45% | Download CIF |
| MACE-OFF | P21/c (14) | 11.841 | 15.546 | 9.019 | 90.00 | 90.32 | 90.00 | -136691.714 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 12.066 | 15.730 | 9.298 | 90.00 | 92.52 | 90.00 | -1175.281 eV | 0.46% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.018 | 15.243 | 9.258 | 90.00 | 91.79 | 90.00 | -1179.683 eV | 0.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.128 | 15.587 | 8.614 | 90.00 | 91.97 | 90.00 | -136691.821 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.070 | 15.789 | 9.258 | 90.00 | 93.55 | 90.00 | -1175.286 eV | 0.55% | 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.