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) | 10.649 | 11.527 | 13.455 | 90.00 | 118.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.944 | 10.818 | 13.183 | 90.00 | 120.39 | 90.00 | -978.084 eV | 1.97% | Download CIF |
| MACE-OFF | P21/c (14) | 10.264 | 11.156 | 13.119 | 90.00 | 118.26 | 90.00 | -110279.242 kJ/mol | 1.61% | Download CIF |
| UMA Best | P21/c (14) | 10.508 | 11.504 | 13.319 | 90.00 | 118.15 | 90.00 | -973.170 eV | 0.49% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.958 | 10.820 | 13.162 | 90.00 | 120.38 | 90.00 | -978.083 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.289 | 11.125 | 13.070 | 90.00 | 117.97 | 90.00 | -110279.234 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.513 | 11.342 | 13.273 | 90.00 | 117.59 | 90.00 | -973.165 eV | 0.82% | 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.