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 | P212121 (19) | 9.417 | 11.721 | 27.940 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.246 | 11.549 | 26.959 | 90.00 | 90.00 | 90.00 | -2103.202 eV | 1.13% | Download CIF |
| MACE-OFF | P212121 (19) | 9.394 | 11.583 | 27.213 | 90.00 | 90.00 | 90.00 | -193037.533 kJ/mol | 0.67% | Download CIF |
| UMA Best | P212121 (19) | 9.439 | 11.738 | 27.684 | 90.00 | 90.00 | 90.00 | -2096.121 eV | 0.22% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.261 | 11.622 | 26.637 | 90.00 | 90.00 | 90.00 | -2103.563 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.673 | 11.247 | 27.036 | 90.00 | 90.00 | 90.00 | -193037.664 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.715 | 11.345 | 27.429 | 90.00 | 90.00 | 90.00 | -2096.071 eV | 1.37% | 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.