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) | 11.641 | 14.432 | 8.892 | 90.00 | 92.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.846 | 14.702 | 8.596 | 90.00 | 92.57 | 90.00 | -1018.692 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 11.178 | 14.352 | 8.812 | 90.00 | 93.04 | 90.00 | -118030.150 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21/c (14) | 11.642 | 14.443 | 8.896 | 90.00 | 92.37 | 90.00 | -1015.578 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.881 | 12.666 | 7.788 | 90.00 | 101.31 | 90.00 | -1017.661 eV | 11.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.953 | 13.036 | 7.800 | 90.00 | 103.16 | 90.00 | -118029.696 kJ/mol | 9.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.915 | 13.146 | 8.013 | 90.00 | 100.95 | 90.00 | -1014.952 eV | 8.62% | 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.