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) | 8.434 | 19.532 | 18.913 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.213 | 19.734 | 18.920 | 90.00 | 90.00 | 90.00 | -2066.378 eV | 0.62% | Download CIF |
| MACE-OFF | Pbca (61) | 8.345 | 19.066 | 18.650 | 90.00 | 90.00 | 90.00 | -202983.498 kJ/mol | 0.80% | Download CIF |
| UMA Best | Pbca (61) | 8.435 | 19.535 | 18.917 | 90.00 | 90.00 | 90.00 | -2055.018 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.150 | 18.975 | 19.637 | 90.00 | 90.00 | 90.00 | -2065.998 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.396 | 17.705 | 19.367 | 90.00 | 90.00 | 90.00 | -202983.638 kJ/mol | 2.03% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.466 | 18.100 | 19.633 | 90.00 | 90.00 | 90.00 | -2054.550 eV | 1.92% | 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.