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) | 12.029 | 5.990 | 33.500 | 90.00 | 108.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.534 | 5.736 | 32.235 | 90.00 | 103.50 | 90.00 | -1464.270 eV | 2.47% | Download CIF |
| MACE-OFF | P21/c (14) | 11.638 | 5.892 | 32.648 | 90.00 | 107.88 | 90.00 | -166012.422 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 12.029 | 5.991 | 33.494 | 90.00 | 108.30 | 90.00 | -1455.966 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.509 | 5.626 | 32.767 | 90.00 | 105.61 | 90.00 | -1463.983 eV | 2.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.767 | 5.784 | 32.544 | 90.00 | 107.42 | 90.00 | -166012.402 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.040 | 5.735 | 33.243 | 90.00 | 105.30 | 90.00 | -1455.806 eV | 1.14% | 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.