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 | P41212 (92) | 12.775 | 12.775 | 20.723 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P41212 (92) | 12.525 | 12.525 | 19.979 | 90.00 | 90.00 | 90.00 | -2171.426 eV | 1.25% | Download CIF |
| MACE-OFF | P41212 (92) | 12.459 | 12.459 | 19.788 | 90.00 | 90.00 | 90.00 | -253081.669 kJ/mol | 1.58% | Download CIF |
| UMA Best | P41212 (92) | 12.753 | 12.753 | 20.639 | 90.00 | 90.00 | 90.00 | -2161.996 eV | 0.12% | Download CIF |
| GAFF+MACE | P41212 (92) | 12.471 | 12.471 | 19.949 | 90.00 | 90.00 | 90.00 | -2171.527 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P41212 (92) | 12.550 | 12.550 | 20.039 | 90.00 | 90.00 | 90.00 | -253080.984 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P41212 (92) | 12.630 | 12.630 | 20.674 | 90.00 | 90.00 | 90.00 | -2161.712 eV | 0.42% | 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.