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) | 10.614 | 13.978 | 26.478 | 90.00 | 100.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.637 | 14.384 | 25.721 | 90.00 | 101.45 | 90.00 | -2648.763 eV | 1.06% | Download CIF |
| MACE-OFF | P21/c (14) | 10.614 | 13.698 | 26.375 | 90.00 | 100.80 | 90.00 | -327291.194 kJ/mol | 0.40% | Download CIF |
| UMA Best | P21/c (14) | 10.617 | 13.980 | 26.485 | 90.00 | 100.79 | 90.00 | -2634.732 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.622 | 14.419 | 25.698 | 90.00 | 101.20 | 90.00 | -2648.781 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.556 | 13.635 | 26.362 | 90.00 | 100.73 | 90.00 | -327290.934 kJ/mol | 0.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.585 | 14.046 | 26.756 | 90.00 | 100.61 | 90.00 | -2634.422 eV | 0.32% | 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.