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) | 13.220 | 10.670 | 10.370 | 90.00 | 91.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.158 | 10.592 | 10.302 | 90.00 | 91.35 | 90.00 | -929.177 eV | 0.32% | Download CIF |
| MACE-OFF | P21/c (14) | 13.181 | 10.504 | 9.974 | 90.00 | 90.98 | 90.00 | -136230.940 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 13.218 | 10.672 | 10.369 | 90.00 | 91.22 | 90.00 | -925.909 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.391 | 10.631 | 10.053 | 90.00 | 90.93 | 90.00 | -929.172 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.239 | 10.623 | 9.809 | 90.00 | 91.70 | 90.00 | -136230.940 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.486 | 10.775 | 10.150 | 90.00 | 91.18 | 90.00 | -925.869 eV | 0.85% | 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.