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) | 12.094 | 8.562 | 18.186 | 90.00 | 108.92 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.901 | 8.508 | 18.158 | 90.00 | 108.92 | 90.00 | -1197.258 eV | 0.40% | Download CIF |
| MACE-OFF | P21/c (14) | 11.959 | 8.222 | 17.783 | 90.00 | 109.03 | 90.00 | -141106.908 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21/c (14) | 12.069 | 8.525 | 18.129 | 90.00 | 108.98 | 90.00 | -1193.221 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.829 | 8.306 | 18.569 | 90.00 | 109.27 | 90.00 | -1197.259 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.939 | 8.128 | 18.043 | 90.00 | 109.06 | 90.00 | -141106.884 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.067 | 8.287 | 18.352 | 90.00 | 109.12 | 90.00 | -1193.143 eV | 0.74% | 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.