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) | 17.450 | 11.560 | 17.583 | 90.00 | 117.89 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 16.920 | 11.624 | 17.064 | 90.00 | 119.71 | 90.00 | -2005.266 eV | 1.26% | Download CIF |
| MACE-OFF | P21 (4) | 16.863 | 11.403 | 16.999 | 90.00 | 117.78 | 90.00 | -209822.322 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21 (4) | 17.427 | 11.531 | 17.552 | 90.00 | 117.82 | 90.00 | -1996.206 eV | 0.10% | Download CIF |
| GAFF+MACE | P21 (4) | 16.938 | 11.648 | 17.046 | 90.00 | 119.76 | 90.00 | -2005.243 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 16.959 | 11.427 | 16.991 | 90.00 | 117.62 | 90.00 | -209822.149 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21 (4) | 17.340 | 11.513 | 17.443 | 90.00 | 117.80 | 90.00 | -1996.232 eV | 0.31% | 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.