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 (4) | 11.535 | 8.108 | 11.934 | 90.00 | 112.13 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.942 | 7.800 | 12.255 | 90.00 | 115.56 | 90.00 | -739.907 eV | 2.25% | Download CIF |
| MACE-OFF | P21 (4) | 11.287 | 7.954 | 11.540 | 90.00 | 113.19 | 90.00 | -63944.988 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21 (4) | 11.515 | 8.095 | 11.846 | 90.00 | 112.48 | 90.00 | -736.493 eV | 0.21% | Download CIF |
| GAFF+MACE | P21 (4) | 11.044 | 8.134 | 12.205 | 90.00 | 115.87 | 90.00 | -739.710 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.192 | 8.108 | 11.987 | 90.00 | 116.27 | 90.00 | -63944.956 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21 (4) | 11.247 | 8.203 | 12.142 | 90.00 | 115.74 | 90.00 | -736.475 eV | 1.24% | 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.