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) | 10.177 | 16.141 | 24.690 | 90.00 | 107.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.848 | 15.838 | 23.977 | 90.00 | 107.51 | 90.00 | -2572.891 eV | 1.35% | Download CIF |
| MACE-OFF | P21/c (14) | 10.095 | 15.789 | 24.352 | 90.00 | 108.27 | 90.00 | -295316.541 kJ/mol | 0.78% | Download CIF |
| UMA Best | P21/c (14) | 10.144 | 16.044 | 24.610 | 90.00 | 108.18 | 90.00 | -2559.072 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.951 | 15.640 | 24.373 | 90.00 | 109.15 | 90.00 | -2572.625 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.036 | 15.710 | 24.380 | 90.00 | 108.62 | 90.00 | -295316.595 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.103 | 15.957 | 24.700 | 90.00 | 108.50 | 90.00 | -2558.975 eV | 0.39% | 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.