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 | C2/c (15) | 21.840 | 9.045 | 14.154 | 90.00 | 95.59 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.214 | 9.386 | 14.061 | 90.00 | 93.91 | 90.00 | -1908.409 eV | 1.37% | Download CIF |
| MACE-OFF | C2/c (15) | 21.679 | 8.933 | 13.917 | 90.00 | 95.82 | 90.00 | -212209.625 kJ/mol | 0.63% | Download CIF |
| UMA Best | C2/c (15) | 21.844 | 9.047 | 14.159 | 90.00 | 95.60 | 90.00 | -1902.950 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.254 | 9.467 | 13.934 | 90.00 | 94.14 | 90.00 | -1908.376 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 21.731 | 8.954 | 13.842 | 90.00 | 95.54 | 90.00 | -212209.628 kJ/mol | 0.62% | Download CIF |
| GAFF+UMA | C2/c (15) | 21.819 | 9.101 | 14.138 | 90.00 | 95.36 | 90.00 | -1902.959 eV | 0.16% | 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.