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) | 7.395 | 21.408 | 8.100 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 7.361 | 21.157 | 8.051 | 90.00 | 90.00 | 90.00 | -833.138 eV | 0.37% | Download CIF |
| MACE-OFF | Pna21 (33) | 7.024 | 21.178 | 8.011 | 90.00 | 90.00 | 90.00 | -87335.950 kJ/mol | 1.20% | Download CIF |
| UMA Best | Pna21 (33) | 7.352 | 21.383 | 8.003 | 90.00 | 90.00 | 90.00 | -829.673 eV | 0.32% | Download CIF |
| GAFF+MACE | Pna21 (33) | 7.111 | 21.734 | 7.931 | 90.00 | 90.00 | 90.00 | -833.175 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 7.754 | 19.958 | 7.775 | 90.00 | 90.00 | 90.00 | -87335.869 kJ/mol | 2.61% | Download CIF |
| GAFF+UMA | Pna21 (33) | 7.806 | 20.323 | 7.804 | 90.00 | 90.00 | 90.00 | -829.229 eV | 2.38% | 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.