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) | 13.834 | 7.178 | 14.228 | 90.00 | 110.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.656 | 7.083 | 13.774 | 90.00 | 111.11 | 90.00 | -981.439 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 13.751 | 7.074 | 13.712 | 90.00 | 110.19 | 90.00 | -103700.079 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21/c (14) | 13.876 | 7.212 | 14.185 | 90.00 | 110.71 | 90.00 | -977.321 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.150 | 7.205 | 13.636 | 90.00 | 117.29 | 90.00 | -981.416 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.454 | 6.982 | 13.524 | 90.00 | 114.39 | 90.00 | -103700.012 kJ/mol | 2.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.815 | 7.214 | 14.103 | 90.00 | 117.46 | 90.00 | -976.987 eV | 2.04% | 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.