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) | 17.570 | 9.670 | 9.341 | 90.00 | 92.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.461 | 9.726 | 9.256 | 90.00 | 94.24 | 90.00 | -1108.886 eV | 0.55% | Download CIF |
| MACE-OFF | P21/c (14) | 17.296 | 9.382 | 9.216 | 90.00 | 90.92 | 90.00 | -122472.787 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 17.572 | 9.670 | 9.343 | 90.00 | 92.06 | 90.00 | -1103.998 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.471 | 9.461 | 9.565 | 90.00 | 95.54 | 90.00 | -1108.843 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.045 | 9.338 | 9.432 | 90.00 | 91.14 | 90.00 | -122472.600 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.296 | 9.641 | 9.488 | 90.00 | 91.98 | 90.00 | -1103.781 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.