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) | 8.148 | 23.883 | 17.814 | 90.00 | 90.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.089 | 23.094 | 17.560 | 90.00 | 90.65 | 90.00 | -2215.955 eV | 0.95% | Download CIF |
| MACE-OFF | P21/c (14) | 7.825 | 23.219 | 17.546 | 90.00 | 90.34 | 90.00 | -224171.966 kJ/mol | 1.38% | Download CIF |
| UMA Best | P21/c (14) | 8.116 | 23.781 | 17.841 | 90.00 | 90.27 | 90.00 | -2206.027 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.206 | 22.734 | 17.381 | 90.00 | 90.73 | 90.00 | -2216.065 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.969 | 22.881 | 17.520 | 90.00 | 90.96 | 90.00 | -224171.712 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.226 | 23.137 | 17.639 | 90.00 | 91.26 | 90.00 | -2205.841 eV | 0.94% | 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.