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) | 17.121 | 8.171 | 11.643 | 90.00 | 102.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.795 | 8.252 | 11.563 | 90.00 | 103.18 | 90.00 | -1069.250 eV | 0.63% | Download CIF |
| MACE-OFF | P21/c (14) | 17.020 | 8.099 | 11.565 | 90.00 | 102.70 | 90.00 | -132685.443 kJ/mol | 0.36% | Download CIF |
| UMA Best | P21/c (14) | 17.158 | 8.194 | 11.675 | 90.00 | 102.84 | 90.00 | -1065.916 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.716 | 8.283 | 11.589 | 90.00 | 103.37 | 90.00 | -1069.255 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.046 | 8.053 | 11.662 | 90.00 | 104.83 | 90.00 | -132685.414 kJ/mol | 0.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.144 | 8.221 | 11.816 | 90.00 | 105.25 | 90.00 | -1065.868 eV | 0.60% | 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.