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) | 10.501 | 7.284 | 17.446 | 90.00 | 115.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.095 | 7.171 | 16.622 | 90.00 | 115.39 | 90.00 | -841.104 eV | 1.74% | Download CIF |
| MACE-OFF | P21/c (14) | 10.296 | 6.899 | 16.785 | 90.00 | 114.58 | 90.00 | -89629.635 kJ/mol | 1.96% | Download CIF |
| UMA Best | P21/c (14) | 10.500 | 7.281 | 17.449 | 90.00 | 115.89 | 90.00 | -836.134 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.075 | 7.143 | 16.583 | 90.00 | 114.63 | 90.00 | -841.082 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.377 | 6.822 | 16.769 | 90.00 | 114.15 | 90.00 | -89629.590 kJ/mol | 2.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.473 | 7.121 | 17.172 | 90.00 | 114.80 | 90.00 | -836.153 eV | 0.78% | 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.