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) | 6.136 | 8.800 | 11.481 | 90.00 | 103.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.423 | 8.340 | 11.285 | 90.00 | 109.92 | 90.00 | -400.836 eV | 2.54% | Download CIF |
| MACE-OFF | P21/c (14) | 6.087 | 8.733 | 11.430 | 90.00 | 104.63 | 90.00 | -55768.548 kJ/mol | 0.45% | Download CIF |
| UMA Best | P21/c (14) | 6.133 | 8.807 | 11.483 | 90.00 | 103.50 | 90.00 | -398.290 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.419 | 11.046 | 12.812 | 90.00 | 94.98 | 90.00 | -400.078 eV | 11.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.257 | 10.137 | 13.573 | 90.00 | 95.04 | 90.00 | -55768.230 kJ/mol | 11.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.511 | 10.656 | 13.166 | 90.00 | 92.67 | 90.00 | -398.200 eV | 11.37% | 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.