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) | 10.301 | 10.910 | 12.446 | 90.00 | 109.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.491 | 10.814 | 12.531 | 90.00 | 110.57 | 90.00 | -933.115 eV | 0.64% | Download CIF |
| MACE-OFF | P21/c (14) | 10.052 | 10.775 | 12.332 | 90.00 | 108.85 | 90.00 | -102103.626 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21/c (14) | 10.351 | 10.909 | 12.471 | 90.00 | 109.76 | 90.00 | -928.046 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.422 | 10.708 | 12.561 | 90.00 | 109.63 | 90.00 | -933.104 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.979 | 10.526 | 12.472 | 90.00 | 108.63 | 90.00 | -102103.709 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.400 | 10.728 | 12.539 | 90.00 | 109.28 | 90.00 | -927.977 eV | 0.61% | 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.