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) | 6.628 | 8.754 | 17.311 | 90.00 | 111.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.607 | 8.654 | 16.954 | 90.00 | 112.10 | 90.00 | -652.512 eV | 0.67% | Download CIF |
| MACE-OFF | P21/c (14) | 6.519 | 8.417 | 17.250 | 90.00 | 110.96 | 90.00 | -76934.446 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21/c (14) | 6.633 | 8.759 | 17.324 | 90.00 | 111.20 | 90.00 | -648.745 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.667 | 8.442 | 17.029 | 90.00 | 112.82 | 90.00 | -652.452 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.505 | 8.256 | 17.430 | 90.00 | 111.66 | 90.00 | -76934.492 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.602 | 8.554 | 17.657 | 90.00 | 110.53 | 90.00 | -648.734 eV | 0.84% | 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.