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 | Iba2 (45) | 10.929 | 36.853 | 7.552 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Iba2 (45) | 10.820 | 36.624 | 7.111 | 90.00 | 90.00 | 90.00 | -2121.793 eV | 1.24% | Download CIF |
| MACE-OFF | Iba2 (45) | 10.864 | 36.034 | 7.321 | 90.00 | 90.00 | 90.00 | -232888.301 kJ/mol | 0.98% | Download CIF |
| UMA Best | Iba2 (45) | 10.893 | 36.834 | 7.485 | 90.00 | 90.00 | 90.00 | -2110.265 eV | 0.21% | Download CIF |
| GAFF+MACE | Iba2 (45) | 10.932 | 36.319 | 7.124 | 90.00 | 90.00 | 90.00 | -2121.670 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | Iba2 (45) | 11.026 | 35.859 | 7.224 | 90.00 | 90.00 | 90.00 | -232888.279 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | Iba2 (45) | 11.019 | 36.377 | 7.393 | 90.00 | 90.00 | 90.00 | -2110.131 eV | 0.70% | 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.