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) | 9.197 | 10.393 | 19.412 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.979 | 10.081 | 18.124 | 90.00 | 90.00 | 90.00 | -1235.520 eV | 2.00% | Download CIF |
| MACE-OFF | P212121 (19) | 8.882 | 9.953 | 19.156 | 90.00 | 90.00 | 90.00 | -131448.623 kJ/mol | 1.50% | Download CIF |
| UMA Best | P212121 (19) | 9.212 | 10.259 | 19.265 | 90.00 | 90.00 | 90.00 | -1228.105 eV | 0.37% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.972 | 10.086 | 18.130 | 90.00 | 90.00 | 90.00 | -1235.516 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.747 | 9.776 | 19.612 | 90.00 | 90.00 | 90.00 | -131448.628 kJ/mol | 1.98% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.828 | 9.997 | 20.044 | 90.00 | 90.00 | 90.00 | -1227.944 eV | 1.85% | 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.