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) | 12.042 | 11.931 | 13.377 | 90.00 | 115.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.399 | 11.871 | 14.237 | 90.00 | 118.89 | 90.00 | -1178.802 eV | 1.94% | Download CIF |
| MACE-OFF | P21/c (14) | 11.859 | 11.902 | 13.125 | 90.00 | 114.98 | 90.00 | -137076.230 kJ/mol | 0.68% | Download CIF |
| UMA Best | P21/c (14) | 12.084 | 11.972 | 13.463 | 90.00 | 115.76 | 90.00 | -1177.659 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.706 | 11.792 | 15.882 | 90.00 | 103.97 | 90.00 | -1178.811 eV | 7.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.544 | 11.756 | 15.461 | 90.00 | 103.47 | 90.00 | -137076.076 kJ/mol | 7.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.708 | 11.928 | 16.075 | 90.00 | 103.36 | 90.00 | -1177.196 eV | 7.75% | 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.