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 | P-1 (2) | 10.254 | 10.656 | 11.184 | 68.83 | 70.07 | 77.73 | - | - | Download CIF |
| MACE | P-1 (2) | 10.192 | 10.698 | 10.849 | 69.80 | 69.52 | 78.79 | -739.727 eV | 0.91% | Download CIF |
| MACE-OFF | P-1 (2) | 10.017 | 10.480 | 10.983 | 69.14 | 70.65 | 78.22 | -69032.298 kJ/mol | 1.09% | Download CIF |
| UMA Best | P-1 (2) | 10.251 | 10.652 | 11.180 | 68.86 | 70.08 | 77.72 | -736.461 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.169 | 10.560 | 10.664 | 68.88 | 72.62 | 87.75 | -739.906 eV | 2.23% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.067 | 10.386 | 11.051 | 69.20 | 70.50 | 82.33 | -69032.231 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.299 | 10.468 | 11.154 | 68.82 | 70.08 | 81.43 | -736.384 eV | 0.76% | 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.