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) | 8.393 | 19.012 | 17.998 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.432 | 18.108 | 16.820 | 90.00 | 90.00 | 90.00 | -1728.172 eV | 1.96% | Download CIF |
| MACE-OFF | Pbca (61) | 8.311 | 18.567 | 17.485 | 90.00 | 90.00 | 90.00 | -264172.018 kJ/mol | 1.03% | Download CIF |
| UMA Best | Pbca (61) | 8.393 | 19.017 | 17.997 | 90.00 | 90.00 | 90.00 | -1717.751 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.461 | 18.141 | 16.802 | 90.00 | 90.00 | 90.00 | -1728.137 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.358 | 18.663 | 17.317 | 90.00 | 90.00 | 90.00 | -264171.855 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.431 | 18.913 | 17.442 | 90.00 | 90.00 | 90.00 | -1717.645 eV | 0.68% | 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.