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) | 6.470 | 16.307 | 14.081 | 90.00 | 98.49 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.200 | 15.392 | 13.882 | 90.00 | 96.69 | 90.00 | -995.481 eV | 2.03% | Download CIF |
| MACE-OFF | P21 (4) | 6.228 | 15.917 | 13.770 | 90.00 | 97.48 | 90.00 | -99220.762 kJ/mol | 1.48% | Download CIF |
| UMA Best | P21 (4) | 6.392 | 16.200 | 14.110 | 90.00 | 98.08 | 90.00 | -991.254 eV | 0.38% | Download CIF |
| GAFF+MACE | P21 (4) | 6.202 | 15.588 | 13.932 | 90.00 | 96.58 | 90.00 | -995.266 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.271 | 15.932 | 13.969 | 90.00 | 97.34 | 90.00 | -99220.702 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21 (4) | 6.369 | 16.173 | 14.056 | 90.00 | 97.64 | 90.00 | -991.169 eV | 0.51% | 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.