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) | 16.301 | 7.747 | 14.899 | 90.00 | 101.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.283 | 7.588 | 14.706 | 90.00 | 102.07 | 90.00 | -1297.451 eV | 0.65% | Download CIF |
| MACE-OFF | P21/c (14) | 16.012 | 7.625 | 14.596 | 90.00 | 101.40 | 90.00 | -131714.548 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21/c (14) | 16.306 | 7.748 | 14.902 | 90.00 | 101.33 | 90.00 | -1292.531 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.660 | 7.557 | 14.787 | 90.00 | 106.63 | 90.00 | -1297.516 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.362 | 7.616 | 14.652 | 90.00 | 108.86 | 90.00 | -131714.505 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.620 | 7.712 | 15.043 | 90.00 | 108.09 | 90.00 | -1292.281 eV | 1.19% | 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.