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) | 8.768 | 22.733 | 9.563 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 8.206 | 23.148 | 9.479 | 90.00 | 90.00 | 90.00 | -1231.577 eV | 1.52% | Download CIF |
| MACE-OFF | Pna21 (33) | 8.214 | 22.518 | 9.568 | 90.00 | 90.00 | 90.00 | -132753.621 kJ/mol | 1.22% | Download CIF |
| UMA Best | Pna21 (33) | 8.606 | 22.818 | 9.502 | 90.00 | 90.00 | 90.00 | -1226.532 eV | 0.48% | Download CIF |
| GAFF+MACE | Pna21 (33) | 8.241 | 23.120 | 9.445 | 90.00 | 90.00 | 90.00 | -1231.577 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 8.220 | 22.471 | 9.570 | 90.00 | 90.00 | 90.00 | -132753.621 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | Pna21 (33) | 8.570 | 22.703 | 9.468 | 90.00 | 90.00 | 90.00 | -1226.593 eV | 0.57% | 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.