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 | P1 (1) | 6.105 | 6.219 | 9.820 | 89.84 | 88.33 | 70.39 | - | - | Download CIF |
| MACE | P1 (1) | 5.891 | 6.119 | 9.965 | 89.97 | 89.30 | 71.64 | -220.974 eV | 1.32% | Download CIF |
| MACE-OFF Best | P1 (1) | 6.105 | 6.219 | 9.820 | 89.84 | 88.33 | 70.39 | - | 0.00% | Download CIF |
| UMA | P1 (1) | 6.165 | 6.177 | 9.874 | 90.13 | 90.46 | 109.23 | -220.033 eV | 4.19% | Download CIF |
| GAFF+MACE | P1 (1) | 5.809 | 5.918 | 10.501 | 79.37 | 84.75 | 62.32 | -220.520 eV | 4.82% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 5.822 | 6.182 | 9.741 | 75.97 | 85.36 | 74.77 | -32057.378 kJ/mol | 2.97% | Download CIF |
| GAFF+UMA | P1 (1) | 6.143 | 6.164 | 9.788 | 89.62 | 88.85 | 70.96 | -220.004 eV | 0.43% | 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.