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) | 25.606 | 9.999 | 11.780 | 90.00 | 97.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 26.393 | 9.556 | 12.086 | 90.00 | 98.87 | 90.00 | -1831.857 eV | 1.77% | Download CIF |
| MACE-OFF | P21/c (14) | 25.478 | 10.102 | 11.735 | 90.00 | 95.62 | 90.00 | -389937.583 kJ/mol | 0.54% | Download CIF |
| UMA | P21/c (14) | 26.208 | 10.269 | 12.150 | 90.00 | 98.15 | 90.00 | -1831.652 eV | 1.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 26.349 | 9.575 | 12.116 | 90.00 | 99.36 | 90.00 | -1831.786 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF Best | P21/c (14) | 25.590 | 9.958 | 11.827 | 90.00 | 96.29 | 90.00 | -389937.462 kJ/mol | 0.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 26.247 | 10.108 | 12.386 | 90.00 | 99.10 | 90.00 | -1831.493 eV | 1.56% | 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.