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) | 9.774 | 9.318 | 12.117 | 90.00 | 113.81 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 9.701 | 9.225 | 12.095 | 90.00 | 113.18 | 90.00 | -664.600 eV | 0.38% | Download CIF |
| MACE-OFF | P21/c (14) | 9.589 | 9.172 | 11.909 | 90.00 | 112.56 | 90.00 | -119289.538 kJ/mol | 0.98% | Download CIF |
| UMA | P21/c (14) | 10.036 | 9.443 | 12.354 | 90.00 | 113.73 | 90.00 | -661.458 eV | 1.00% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.643 | 9.230 | 12.028 | 90.00 | 112.29 | 90.00 | -664.614 eV | 0.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.468 | 9.242 | 12.104 | 90.00 | 113.71 | 90.00 | -119289.508 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.994 | 9.432 | 12.559 | 90.00 | 114.89 | 90.00 | -661.424 eV | 1.29% | 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.