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) | 6.730 | 14.673 | 25.295 | 90.00 | 104.73 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 6.730 | 14.673 | 25.295 | 90.00 | 104.73 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 6.545 | 14.519 | 24.194 | 90.00 | 103.17 | 90.00 | -263873.036 kJ/mol | 1.50% | Download CIF |
| UMA | P21/c (14) | 6.783 | 14.758 | 24.772 | 90.00 | 104.91 | 90.00 | -1342.825 eV | 0.59% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.730 | 14.673 | 25.295 | 90.00 | 104.73 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.029 | 14.193 | 21.997 | 90.00 | 104.72 | 90.00 | -263873.531 kJ/mol | 3.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.804 | 14.772 | 24.549 | 90.00 | 104.78 | 90.00 | -1342.686 eV | 0.79% | 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.