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) | 7.903 | 16.356 | 13.726 | 90.00 | 115.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.496 | 14.766 | 14.622 | 90.00 | 113.31 | 90.00 | -997.102 eV | 3.74% | Download CIF |
| MACE-OFF | P21/c (14) | 7.763 | 15.669 | 13.505 | 90.00 | 115.03 | 90.00 | -128394.992 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 7.907 | 16.359 | 13.732 | 90.00 | 115.20 | 90.00 | -992.067 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.499 | 14.777 | 14.542 | 90.00 | 112.91 | 90.00 | -997.109 eV | 3.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.772 | 15.721 | 13.330 | 90.00 | 114.56 | 90.00 | -128395.000 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.899 | 16.327 | 13.691 | 90.00 | 115.11 | 90.00 | -992.065 eV | 0.09% | 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.