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) | 14.676 | 24.582 | 10.041 | 90.00 | 107.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.674 | 24.566 | 10.025 | 90.00 | 108.27 | 90.00 | -2231.972 eV | 0.08% | Download CIF |
| MACE-OFF | P21/c (14) | 14.415 | 24.194 | 10.118 | 90.00 | 108.32 | 90.00 | -308766.396 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21/c (14) | 14.680 | 24.587 | 10.046 | 90.00 | 107.86 | 90.00 | -2221.660 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.822 | 25.021 | 8.667 | 90.00 | 100.74 | 90.00 | -2231.098 eV | 4.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.780 | 23.882 | 9.570 | 90.00 | 101.18 | 90.00 | -308765.867 kJ/mol | 1.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.303 | 24.735 | 9.205 | 90.00 | 102.24 | 90.00 | -2219.545 eV | 2.72% | 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.