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 (4) | 9.453 | 5.244 | 14.010 | 90.00 | 106.12 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.005 | 4.975 | 13.554 | 90.00 | 106.55 | 90.00 | -444.241 eV | 2.23% | Download CIF |
| MACE-OFF | P21 (4) | 9.113 | 4.940 | 13.684 | 90.00 | 107.77 | 90.00 | -50999.051 kJ/mol | 2.11% | Download CIF |
| UMA Best | P21 (4) | 9.361 | 5.173 | 13.866 | 90.00 | 106.47 | 90.00 | -442.293 eV | 0.59% | Download CIF |
| GAFF+MACE | P21 (4) | 9.018 | 4.909 | 13.676 | 90.00 | 106.32 | 90.00 | -444.238 eV | 2.25% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.122 | 4.884 | 13.721 | 90.00 | 106.30 | 90.00 | -50999.036 kJ/mol | 2.09% | Download CIF |
| GAFF+UMA | P21 (4) | 9.384 | 5.027 | 14.064 | 90.00 | 105.79 | 90.00 | -442.250 eV | 0.91% | 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.