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 | Pccn (56) | 15.647 | 27.366 | 7.176 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 15.519 | 27.721 | 6.725 | 90.00 | 90.00 | 90.00 | -2120.935 eV | 1.40% | Download CIF |
| MACE-OFF | Pccn (56) | 15.257 | 26.526 | 6.968 | 90.00 | 90.00 | 90.00 | -204919.661 kJ/mol | 1.41% | Download CIF |
| UMA Best | Pccn (56) | 15.606 | 27.353 | 7.128 | 90.00 | 90.00 | 90.00 | -2108.446 eV | 0.16% | Download CIF |
| GAFF+MACE | Pccn (56) | 15.255 | 27.458 | 6.949 | 90.00 | 90.00 | 90.00 | -2120.342 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | Pccn (56) | 15.258 | 26.688 | 7.041 | 90.00 | 90.00 | 90.00 | -204919.358 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | Pccn (56) | 15.374 | 27.233 | 7.202 | 90.00 | 90.00 | 90.00 | -2108.308 eV | 0.43% | 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.