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) | 10.538 | 15.684 | 15.471 | 90.00 | 113.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.018 | 15.824 | 14.971 | 90.00 | 111.87 | 90.00 | -1498.043 eV | 1.64% | Download CIF |
| MACE-OFF | P21/c (14) | 10.511 | 14.836 | 15.094 | 90.00 | 112.89 | 90.00 | -186008.104 kJ/mol | 1.39% | Download CIF |
| UMA | P21/c (14) | 10.464 | 15.493 | 15.306 | 90.00 | 112.88 | 90.00 | -1490.276 eV | 0.54% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.006 | 15.952 | 14.945 | 90.00 | 111.83 | 90.00 | -1498.049 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.343 | 15.392 | 15.125 | 90.00 | 113.25 | 90.00 | -186007.832 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 10.468 | 15.835 | 15.350 | 90.00 | 113.30 | 90.00 | -1490.072 eV | 0.40% | 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.