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/c (14) | 6.794 | 9.426 | 11.775 | 90.00 | 101.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.456 | 9.438 | 11.755 | 90.00 | 97.44 | 90.00 | -504.242 eV | 1.24% | Download CIF |
| MACE-OFF Best | P21/c (14) | 6.792 | 9.426 | 11.781 | 90.00 | 101.35 | 90.00 | -62055.591 kJ/mol | 0.02% | Download CIF |
| UMA | P21/c (14) | 6.833 | 9.466 | 11.846 | 90.00 | 101.29 | 90.00 | -503.682 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.074 | 6.838 | 13.378 | 90.00 | 99.67 | 90.00 | -504.140 eV | 10.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.185 | 8.283 | 12.729 | 90.00 | 103.85 | 90.00 | -62055.631 kJ/mol | 4.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.294 | 8.099 | 12.955 | 90.00 | 105.61 | 90.00 | -503.409 eV | 5.64% | 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.