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) | 15.033 | 6.841 | 16.159 | 90.00 | 111.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.918 | 6.791 | 16.044 | 90.00 | 111.36 | 90.00 | -1049.044 eV | 0.40% | Download CIF |
| MACE-OFF | P21/c (14) | 14.871 | 6.735 | 15.710 | 90.00 | 110.24 | 90.00 | -132566.912 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21/c (14) | 15.036 | 6.843 | 16.165 | 90.00 | 111.00 | 90.00 | -1046.682 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.178 | 6.619 | 16.081 | 90.00 | 112.20 | 90.00 | -1049.048 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.080 | 6.641 | 15.721 | 90.00 | 111.01 | 90.00 | -132566.889 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.152 | 6.766 | 16.083 | 90.00 | 111.73 | 90.00 | -1046.494 eV | 0.46% | 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.