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) | 26.817 | 9.413 | 11.155 | 90.00 | 108.16 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 26.392 | 9.419 | 10.930 | 90.00 | 107.09 | 90.00 | -1699.852 eV | 0.71% | Download CIF |
| MACE-OFF | C2/c (15) | 26.797 | 9.422 | 11.174 | 90.00 | 108.15 | 90.00 | -190547.674 kJ/mol | 0.06% | Download CIF |
| UMA Best | C2/c (15) | 26.838 | 9.420 | 11.165 | 90.00 | 108.15 | 90.00 | -1693.522 eV | 0.04% | Download CIF |
| GAFF+MACE | C2/c (15) | 26.382 | 9.507 | 10.968 | 90.00 | 109.34 | 90.00 | -1699.634 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 26.275 | 9.487 | 11.393 | 90.00 | 109.09 | 90.00 | -190547.663 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | C2/c (15) | 26.488 | 9.525 | 11.331 | 90.00 | 109.19 | 90.00 | -1693.399 eV | 0.76% | 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.