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 | C2/c (15) | 15.870 | 5.482 | 28.771 | 90.00 | 101.03 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 16.659 | 5.177 | 27.919 | 90.00 | 100.31 | 90.00 | -1660.524 eV | 2.31% | Download CIF |
| MACE-OFF | C2/c (15) | 15.677 | 5.237 | 28.621 | 90.00 | 100.66 | 90.00 | -174663.191 kJ/mol | 1.07% | Download CIF |
| UMA Best | C2/c (15) | 15.784 | 5.467 | 28.756 | 90.00 | 101.01 | 90.00 | -1649.288 eV | 0.15% | Download CIF |
| GAFF+MACE | C2/c (15) | 16.579 | 5.214 | 27.997 | 90.00 | 101.10 | 90.00 | -1660.487 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 15.732 | 5.206 | 28.565 | 90.00 | 98.02 | 90.00 | -174663.067 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | C2/c (15) | 16.001 | 5.399 | 28.481 | 90.00 | 98.61 | 90.00 | -1648.974 eV | 0.78% | 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.