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) | 9.396 | 18.940 | 5.668 | 90.00 | 102.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.045 | 18.738 | 5.648 | 90.00 | 104.30 | 90.00 | -596.805 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 9.234 | 19.424 | 5.694 | 90.00 | 102.33 | 90.00 | -115983.128 kJ/mol | 0.82% | Download CIF |
| UMA | P21/c (14) | 9.570 | 19.216 | 5.792 | 90.00 | 102.85 | 90.00 | -594.515 eV | 0.94% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.007 | 18.621 | 5.684 | 90.00 | 104.46 | 90.00 | -596.814 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF Best | P21/c (14) | 9.529 | 18.777 | 5.681 | 90.00 | 104.30 | 90.00 | -115983.305 kJ/mol | 0.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.634 | 19.148 | 5.847 | 90.00 | 103.57 | 90.00 | -594.485 eV | 1.22% | 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.