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) | 11.358 | 6.228 | 18.446 | 90.00 | 119.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.094 | 6.346 | 18.494 | 90.00 | 122.55 | 90.00 | -719.012 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 11.494 | 6.066 | 18.479 | 90.00 | 122.47 | 90.00 | -102805.450 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21/c (14) | 11.319 | 6.200 | 18.344 | 90.00 | 119.66 | 90.00 | -715.059 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.285 | 5.967 | 18.438 | 90.00 | 119.41 | 90.00 | -718.003 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.952 | 5.971 | 18.298 | 90.00 | 120.86 | 90.00 | -102805.258 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.648 | 6.062 | 18.011 | 90.00 | 118.18 | 90.00 | -714.831 eV | 1.40% | 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.