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) | 7.417 | 31.269 | 10.433 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.534 | 30.255 | 10.155 | 90.00 | 90.00 | 90.00 | -1608.753 eV | 1.25% | Download CIF |
| MACE-OFF | Pbca (61) | 7.260 | 30.665 | 10.407 | 90.00 | 90.00 | 90.00 | -182447.937 kJ/mol | 0.72% | Download CIF |
| UMA Best | Pbca (61) | 7.417 | 31.276 | 10.436 | 90.00 | 90.00 | 90.00 | -1605.402 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.578 | 30.220 | 10.142 | 90.00 | 90.00 | 90.00 | -1608.731 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.212 | 30.586 | 10.482 | 90.00 | 90.00 | 90.00 | -182447.910 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.366 | 31.167 | 10.514 | 90.00 | 90.00 | 90.00 | -1605.362 eV | 0.30% | 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.