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) | 8.097 | 9.343 | 16.568 | 90.00 | 117.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.999 | 8.930 | 16.203 | 90.00 | 118.24 | 90.00 | -781.418 eV | 1.34% | Download CIF |
| MACE-OFF | P21/c (14) | 8.001 | 8.968 | 16.225 | 90.00 | 116.23 | 90.00 | -101663.999 kJ/mol | 1.37% | Download CIF |
| UMA Best | P21/c (14) | 8.108 | 9.331 | 16.547 | 90.00 | 117.93 | 90.00 | -777.637 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.717 | 8.937 | 16.411 | 90.00 | 111.68 | 90.00 | -779.992 eV | 2.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.843 | 9.091 | 16.807 | 90.00 | 115.57 | 90.00 | -101663.563 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.835 | 9.495 | 16.435 | 90.00 | 111.94 | 90.00 | -776.828 eV | 1.50% | 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.