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) | 15.024 | 7.429 | 19.917 | 90.00 | 131.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.464 | 7.285 | 19.502 | 90.00 | 130.67 | 90.00 | -1146.645 eV | 1.35% | Download CIF |
| MACE-OFF | P21/c (14) | 14.586 | 7.428 | 19.545 | 90.00 | 130.08 | 90.00 | -148806.868 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21/c (14) | 15.029 | 7.417 | 19.935 | 90.00 | 130.80 | 90.00 | -1137.603 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.628 | 7.354 | 19.343 | 90.00 | 130.90 | 90.00 | -1146.393 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.747 | 7.432 | 19.045 | 90.00 | 129.80 | 90.00 | -148806.842 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.937 | 7.435 | 19.528 | 90.00 | 129.83 | 90.00 | -1137.256 eV | 0.58% | 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.