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 | P2/c (13) | 13.280 | 5.979 | 14.724 | 90.00 | 123.04 | 90.00 | - | - | Download CIF |
| MACE | P2/c (13) | 13.099 | 6.026 | 14.809 | 90.00 | 123.88 | 90.00 | -678.563 eV | 0.53% | Download CIF |
| MACE-OFF | P2/c (13) | 13.005 | 5.846 | 14.328 | 90.00 | 123.17 | 90.00 | -70167.745 kJ/mol | 1.18% | Download CIF |
| UMA Best | P2/c (13) | 13.234 | 5.979 | 14.716 | 90.00 | 123.03 | 90.00 | -676.548 eV | 0.07% | Download CIF |
| GAFF+MACE | P2/c (13) | 12.768 | 6.159 | 14.681 | 90.00 | 122.73 | 90.00 | -678.547 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P2/c (13) | 12.323 | 6.034 | 14.094 | 90.00 | 119.42 | 90.00 | -70167.708 kJ/mol | 2.40% | Download CIF |
| GAFF+UMA | P2/c (13) | 12.989 | 6.103 | 14.798 | 90.00 | 121.59 | 90.00 | -676.478 eV | 0.93% | 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.