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) | 11.261 | 9.770 | 16.420 | 90.00 | 106.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.684 | 9.681 | 16.866 | 90.00 | 107.09 | 90.00 | -1064.557 eV | 1.33% | Download CIF |
| MACE-OFF | P21/c (14) | 11.157 | 9.758 | 16.105 | 90.00 | 107.21 | 90.00 | -182198.926 kJ/mol | 0.60% | Download CIF |
| UMA Best | P21/c (14) | 11.331 | 9.816 | 16.436 | 90.00 | 106.29 | 90.00 | -1061.422 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.576 | 9.674 | 16.616 | 90.00 | 106.97 | 90.00 | -1064.443 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.113 | 9.830 | 15.997 | 90.00 | 107.77 | 90.00 | -182199.016 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.406 | 10.036 | 15.646 | 90.00 | 104.98 | 90.00 | -1060.144 eV | 1.55% | 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.