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) | 7.963 | 19.833 | 10.310 | 90.00 | 105.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.141 | 18.823 | 10.078 | 90.00 | 101.43 | 90.00 | -1030.587 eV | 1.97% | Download CIF |
| MACE-OFF | P21/c (14) | 7.690 | 19.102 | 10.184 | 90.00 | 102.61 | 90.00 | -126246.805 kJ/mol | 1.66% | Download CIF |
| UMA Best | P21/c (14) | 7.914 | 19.661 | 10.360 | 90.00 | 104.89 | 90.00 | -1026.511 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.945 | 18.927 | 10.123 | 90.00 | 102.20 | 90.00 | -1030.067 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.798 | 18.954 | 10.405 | 90.00 | 105.77 | 90.00 | -126246.637 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.925 | 19.748 | 10.457 | 90.00 | 105.55 | 90.00 | -1026.296 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.