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) | 9.859 | 18.557 | 10.768 | 90.00 | 105.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.871 | 18.575 | 10.768 | 90.00 | 105.81 | 90.00 | -1337.353 eV | 0.04% | Download CIF |
| MACE-OFF | P21/c (14) | 9.665 | 17.988 | 10.581 | 90.00 | 105.85 | 90.00 | -119561.003 kJ/mol | 1.13% | Download CIF |
| UMA Best | P21/c (14) | 9.860 | 18.559 | 10.770 | 90.00 | 105.86 | 90.00 | -1330.627 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.928 | 18.345 | 10.972 | 90.00 | 106.51 | 90.00 | -1337.172 eV | 0.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.735 | 17.927 | 10.791 | 90.00 | 106.27 | 90.00 | -119560.964 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.838 | 18.406 | 10.899 | 90.00 | 106.36 | 90.00 | -1330.559 eV | 0.42% | 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.