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 | P212121 (19) | 5.915 | 16.799 | 18.225 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.430 | 16.654 | 18.253 | 90.00 | 90.00 | 90.00 | -1193.174 eV | 1.54% | Download CIF |
| MACE-OFF | P212121 (19) | 5.665 | 16.444 | 18.038 | 90.00 | 90.00 | 90.00 | -129022.196 kJ/mol | 1.23% | Download CIF |
| UMA Best | P212121 (19) | 5.835 | 16.762 | 18.175 | 90.00 | 90.00 | 90.00 | -1188.136 eV | 0.31% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.410 | 16.298 | 18.627 | 90.00 | 90.00 | 90.00 | -1193.206 eV | 2.29% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.604 | 15.808 | 18.588 | 90.00 | 90.00 | 90.00 | -129022.152 kJ/mol | 2.19% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.768 | 15.815 | 18.930 | 90.00 | 90.00 | 90.00 | -1187.979 eV | 2.04% | 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.