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) | 12.946 | 9.130 | 21.922 | 90.00 | 98.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.698 | 9.285 | 20.474 | 90.00 | 97.35 | 90.00 | -1664.266 eV | 1.84% | Download CIF |
| MACE-OFF | P21/c (14) | 12.985 | 8.591 | 21.891 | 90.00 | 99.38 | 90.00 | -157988.257 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 12.950 | 9.131 | 21.928 | 90.00 | 98.83 | 90.00 | -1657.578 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.776 | 8.967 | 21.211 | 90.00 | 98.49 | 90.00 | -1664.169 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.983 | 8.613 | 21.684 | 90.00 | 99.54 | 90.00 | -157988.167 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.974 | 9.011 | 21.744 | 90.00 | 98.84 | 90.00 | -1657.383 eV | 0.39% | 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.