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) | 11.134 | 11.547 | 17.758 | 90.00 | 98.26 | 90.00 | - | - | Download CIF |
| MACE Best | P21 (4) | 11.055 | 11.357 | 17.652 | 90.00 | 97.69 | 90.00 | -1447.428 eV | 0.55% | Download CIF |
| MACE-OFF | P21 (4) | 10.843 | 11.330 | 17.539 | 90.00 | 98.28 | 90.00 | -182552.679 kJ/mol | 0.96% | Download CIF |
| UMA | P21 (4) | 11.120 | 11.708 | 17.993 | 90.00 | 97.42 | 90.00 | -1440.575 eV | 0.55% | Download CIF |
| GAFF+MACE | P21 (4) | 11.007 | 11.202 | 17.930 | 90.00 | 97.56 | 90.00 | -1447.411 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.721 | 10.982 | 18.130 | 90.00 | 98.05 | 90.00 | -182552.576 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P21 (4) | 11.015 | 11.226 | 18.446 | 90.00 | 97.90 | 90.00 | -1440.633 eV | 1.32% | 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.