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) | 9.390 | 12.855 | 13.654 | 90.00 | 106.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.388 | 12.868 | 13.643 | 90.00 | 106.21 | 90.00 | -1131.727 eV | 0.04% | Download CIF |
| MACE-OFF | P21/c (14) | 9.407 | 12.410 | 13.365 | 90.00 | 106.43 | 90.00 | -144607.566 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 9.396 | 12.859 | 13.660 | 90.00 | 106.24 | 90.00 | -1126.543 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.409 | 12.989 | 13.036 | 90.00 | 103.18 | 90.00 | -1131.900 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.489 | 12.398 | 13.170 | 90.00 | 104.82 | 90.00 | -144607.573 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.490 | 12.848 | 13.426 | 90.00 | 103.84 | 90.00 | -1126.543 eV | 0.69% | 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.