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) | 10.057 | 9.242 | 14.665 | 90.00 | 131.76 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 10.042 | 9.150 | 14.676 | 90.00 | 132.19 | 90.00 | -683.680 eV | 0.24% | Download CIF |
| MACE-OFF | P21/c (14) | 10.273 | 8.864 | 14.401 | 90.00 | 130.59 | 90.00 | -100385.694 kJ/mol | 1.45% | Download CIF |
| UMA | P21/c (14) | 10.145 | 9.312 | 14.807 | 90.00 | 131.67 | 90.00 | -680.388 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.181 | 8.954 | 14.946 | 90.00 | 132.88 | 90.00 | -683.685 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.819 | 9.264 | 14.578 | 90.00 | 130.88 | 90.00 | -100385.548 kJ/mol | 0.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.094 | 9.271 | 15.034 | 90.00 | 132.05 | 90.00 | -680.314 eV | 0.56% | 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.