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 (4) | 11.141 | 6.866 | 11.390 | 90.00 | 112.29 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.895 | 6.841 | 11.170 | 90.00 | 112.40 | 90.00 | -554.122 eV | 0.76% | Download CIF |
| MACE-OFF | P21 (4) | 11.008 | 6.732 | 11.141 | 90.00 | 112.51 | 90.00 | -64387.303 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21 (4) | 11.151 | 6.871 | 11.401 | 90.00 | 112.31 | 90.00 | -552.594 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 10.837 | 6.881 | 11.245 | 90.00 | 113.86 | 90.00 | -554.129 eV | 0.85% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.897 | 6.712 | 11.435 | 90.00 | 113.78 | 90.00 | -64387.252 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P21 (4) | 11.081 | 6.897 | 11.530 | 90.00 | 112.83 | 90.00 | -552.551 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.