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 (4) | 7.801 | 25.264 | 13.455 | 90.00 | 99.70 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.803 | 25.256 | 13.454 | 90.00 | 99.73 | 90.00 | -1910.455 eV | 0.01% | Download CIF |
| MACE-OFF | P21 (4) | 7.726 | 25.147 | 13.305 | 90.00 | 99.91 | 90.00 | -150083.000 kJ/mol | 0.44% | Download CIF |
| UMA Best | P21 (4) | 7.802 | 25.268 | 13.457 | 90.00 | 99.71 | 90.00 | -1903.764 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 7.807 | 25.259 | 13.498 | 90.00 | 101.44 | 90.00 | -1910.329 eV | 0.23% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.719 | 25.233 | 13.327 | 90.00 | 101.42 | 90.00 | -150082.928 kJ/mol | 0.51% | Download CIF |
| GAFF+UMA | P21 (4) | 7.783 | 25.271 | 13.451 | 90.00 | 101.13 | 90.00 | -1903.603 eV | 0.18% | 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.