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) | 14.333 | 25.751 | 7.859 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Iba2 (45) | 14.248 | 24.425 | 7.892 | 90.00 | 90.00 | 90.00 | -1886.840 eV | 1.03% | Download CIF |
| MACE-OFF | Iba2 (45) | 14.120 | 24.963 | 7.972 | 90.00 | 90.00 | 90.00 | -207617.092 kJ/mol | 1.00% | Download CIF |
| UMA Best | Iba2 (45) | 14.336 | 25.758 | 7.861 | 90.00 | 90.00 | 90.00 | -1884.098 eV | 0.01% | Download CIF |
| GAFF+MACE | Iba2 (45) | 14.250 | 24.425 | 7.891 | 90.00 | 90.00 | 90.00 | -1886.840 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | Iba2 (45) | 14.354 | 25.343 | 7.803 | 90.00 | 90.00 | 90.00 | -207616.927 kJ/mol | 0.41% | Download CIF |
| GAFF+UMA | Iba2 (45) | 14.546 | 25.610 | 7.810 | 90.00 | 90.00 | 90.00 | -1883.978 eV | 0.44% | 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.