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) | 10.959 | 8.505 | 16.424 | 90.00 | 125.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.753 | 8.793 | 16.164 | 90.00 | 121.07 | 90.00 | -748.619 eV | 1.57% | Download CIF |
| MACE-OFF | P21/c (14) | 10.746 | 8.542 | 16.090 | 90.00 | 123.60 | 90.00 | -152461.223 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21/c (14) | 11.175 | 8.656 | 16.638 | 90.00 | 126.38 | 90.00 | -749.930 eV | 0.91% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.019 | 8.307 | 16.103 | 90.00 | 117.18 | 90.00 | -749.922 eV | 2.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.304 | 8.327 | 17.155 | 90.00 | 124.03 | 90.00 | -152461.191 kJ/mol | 2.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.146 | 8.729 | 16.642 | 90.00 | 126.77 | 90.00 | -749.912 eV | 1.05% | 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.