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) | 9.502 | 13.885 | 12.946 | 90.00 | 110.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.972 | 12.877 | 13.231 | 90.00 | 114.64 | 90.00 | -1024.341 eV | 2.77% | Download CIF |
| MACE-OFF | P21/c (14) | 9.832 | 13.877 | 12.684 | 90.00 | 109.55 | 90.00 | -178461.560 kJ/mol | 1.03% | Download CIF |
| UMA | P21/c (14) | 9.583 | 13.977 | 13.056 | 90.00 | 110.76 | 90.00 | -1019.716 eV | 0.40% | Download CIF |
| GAFF+MACE Best | P21/c (14) | 9.502 | 13.885 | 12.946 | 90.00 | 110.71 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.745 | 14.044 | 12.814 | 90.00 | 110.62 | 90.00 | -178461.532 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.609 | 13.694 | 13.546 | 90.00 | 112.91 | 90.00 | -1019.539 eV | 1.39% | 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.