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) | 10.757 | 15.027 | 10.025 | 90.00 | 107.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.561 | 14.484 | 9.899 | 90.00 | 106.41 | 90.00 | -1040.264 eV | 1.23% | Download CIF |
| MACE-OFF | P21/c (14) | 10.545 | 14.392 | 9.755 | 90.00 | 107.66 | 90.00 | -108217.775 kJ/mol | 1.48% | Download CIF |
| UMA Best | P21/c (14) | 10.715 | 14.547 | 10.027 | 90.00 | 107.83 | 90.00 | -1034.564 eV | 0.62% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.564 | 14.369 | 9.877 | 90.00 | 106.27 | 90.00 | -1040.264 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.536 | 14.471 | 9.682 | 90.00 | 107.26 | 90.00 | -108217.772 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.544 | 15.215 | 9.677 | 90.00 | 107.22 | 90.00 | -1034.442 eV | 1.16% | 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.