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) | 4.279 | 16.116 | 8.233 | 90.00 | 97.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.734 | 17.687 | 7.991 | 90.00 | 100.41 | 90.00 | -386.121 eV | 4.54% | Download CIF |
| MACE-OFF | P21/c (14) | 4.101 | 15.965 | 8.192 | 90.00 | 90.81 | 90.00 | -63019.924 kJ/mol | 1.52% | Download CIF |
| UMA Best | P21/c (14) | 4.256 | 16.246 | 8.167 | 90.00 | 96.66 | 90.00 | -385.438 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.851 | 16.961 | 8.086 | 90.00 | 98.27 | 90.00 | -386.070 eV | 2.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.035 | 16.161 | 8.234 | 90.00 | 91.44 | 90.00 | -63019.906 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.029 | 16.684 | 8.221 | 90.00 | 94.61 | 90.00 | -385.419 eV | 1.82% | 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.