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 | Pbca (61) | 11.093 | 16.728 | 25.537 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.803 | 16.506 | 25.382 | 90.00 | 90.00 | 90.00 | -3191.321 eV | 0.76% | Download CIF |
| MACE-OFF | Pbca (61) | 10.817 | 16.697 | 25.208 | 90.00 | 90.00 | 90.00 | -357756.046 kJ/mol | 0.66% | Download CIF |
| UMA Best | Pbca (61) | 11.023 | 16.778 | 25.416 | 90.00 | 90.00 | 90.00 | -3180.154 eV | 0.23% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.701 | 16.346 | 25.779 | 90.00 | 90.00 | 90.00 | -3191.339 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.521 | 16.480 | 25.622 | 90.00 | 90.00 | 90.00 | -357756.216 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.718 | 16.644 | 26.056 | 90.00 | 90.00 | 90.00 | -3179.469 eV | 0.99% | 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.