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 (4) | 12.474 | 8.045 | 14.326 | 90.00 | 102.95 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 12.276 | 7.980 | 14.446 | 90.00 | 104.78 | 90.00 | -908.580 eV | 0.71% | Download CIF |
| MACE-OFF | P21 (4) | 12.459 | 7.962 | 14.192 | 90.00 | 103.64 | 90.00 | -131916.196 kJ/mol | 0.41% | Download CIF |
| UMA Best | P21 (4) | 12.483 | 8.049 | 14.329 | 90.00 | 102.95 | 90.00 | -903.764 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 12.337 | 7.909 | 14.246 | 90.00 | 103.34 | 90.00 | -908.522 eV | 0.59% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 12.582 | 7.872 | 14.057 | 90.00 | 102.91 | 90.00 | -131916.209 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P21 (4) | 12.672 | 7.988 | 13.963 | 90.00 | 99.79 | 90.00 | -903.430 eV | 1.10% | 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.