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 | P21/c (14) | 6.866 | 5.402 | 10.214 | 90.00 | 114.04 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 6.866 | 5.402 | 10.214 | 90.00 | 114.04 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 6.634 | 5.329 | 9.793 | 90.00 | 111.12 | 90.00 | -42215.189 kJ/mol | 1.75% | Download CIF |
| UMA | P21/c (14) | 7.046 | 5.567 | 10.252 | 90.00 | 114.01 | 90.00 | -229.496 eV | 1.01% | Download CIF |
| GAFF+MACE | P21 (4) | 6.365 | 6.218 | 9.636 | 90.00 | 104.74 | 90.00 | -230.689 eV | 5.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.353 | 5.645 | 9.691 | 90.00 | 107.48 | 90.00 | -42215.176 kJ/mol | 3.46% | Download CIF |
| GAFF+UMA | P21 (4) | 7.066 | 5.547 | 9.762 | 90.00 | 107.24 | 90.00 | -229.493 eV | 2.30% | 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.