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 | Pna21 (33) | 10.185 | 9.746 | 24.146 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 10.023 | 9.400 | 23.984 | 90.00 | 90.00 | 90.00 | -1565.580 eV | 0.97% | Download CIF |
| MACE-OFF | Pna21 (33) | 9.951 | 9.646 | 23.516 | 90.00 | 90.00 | 90.00 | -190580.217 kJ/mol | 0.99% | Download CIF |
| UMA Best | Pna21 (33) | 10.182 | 9.748 | 24.143 | 90.00 | 90.00 | 90.00 | -1558.089 eV | 0.01% | Download CIF |
| GAFF+MACE | Pna21 (33) | 9.984 | 9.377 | 24.116 | 90.00 | 90.00 | 90.00 | -1565.554 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 9.982 | 9.656 | 23.402 | 90.00 | 90.00 | 90.00 | -190580.199 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | Pna21 (33) | 10.189 | 9.742 | 24.120 | 90.00 | 90.00 | 90.00 | -1557.943 eV | 0.03% | 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.