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) | 11.045 | 6.831 | 11.720 | 90.00 | 94.38 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.913 | 7.108 | 11.265 | 90.00 | 95.47 | 90.00 | -582.803 eV | 1.62% | Download CIF |
| MACE-OFF | P21 (4) | 11.074 | 6.717 | 11.510 | 90.00 | 93.49 | 90.00 | -75241.089 kJ/mol | 0.70% | Download CIF |
| UMA Best | P21 (4) | 11.061 | 6.836 | 11.701 | 90.00 | 94.42 | 90.00 | -579.190 eV | 0.07% | Download CIF |
| GAFF+MACE | P21 (4) | 10.925 | 7.146 | 11.259 | 90.00 | 95.17 | 90.00 | -582.786 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.133 | 6.754 | 11.400 | 90.00 | 93.27 | 90.00 | -75241.093 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P21 (4) | 11.126 | 6.875 | 11.569 | 90.00 | 93.92 | 90.00 | -579.181 eV | 0.49% | 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.