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 | P-1 (2) | 6.959 | 8.660 | 10.596 | 105.84 | 105.94 | 91.69 | - | - | Download CIF |
| MACE Best | P-1 (2) | 6.959 | 8.660 | 10.596 | 105.84 | 105.94 | 91.69 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 6.697 | 8.403 | 10.461 | 107.85 | 106.23 | 91.22 | -40688.950 kJ/mol | 1.59% | Download CIF |
| UMA | P-1 (2) | 6.967 | 8.668 | 10.621 | 105.96 | 105.99 | 91.62 | -400.243 eV | 0.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.769 | 9.115 | 9.943 | 108.66 | 102.30 | 93.21 | -401.548 eV | 3.10% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.593 | 8.947 | 10.615 | 112.65 | 100.13 | 96.17 | -40688.700 kJ/mol | 3.04% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.783 | 9.154 | 10.648 | 111.14 | 98.80 | 96.73 | -399.947 eV | 3.07% | 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.