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) | 3.752 | 11.444 | 13.185 | 111.09 | 93.31 | 90.51 | - | - | Download CIF |
| MACE | P-1 (2) | 3.609 | 11.473 | 13.216 | 111.73 | 91.82 | 92.93 | -374.256 eV | 1.14% | Download CIF |
| MACE-OFF | P-1 (2) | 3.697 | 11.223 | 13.111 | 68.86 | 87.01 | 89.86 | -51610.392 kJ/mol | 5.22% | Download CIF |
| UMA Best | P-1 (2) | 3.785 | 11.496 | 13.241 | 111.10 | 93.30 | 90.62 | -373.097 eV | 0.31% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.602 | 11.069 | 14.277 | 110.18 | 90.77 | 96.43 | -374.300 eV | 3.46% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 3.448 | 11.265 | 13.728 | 68.61 | 89.18 | 87.01 | -51610.524 kJ/mol | 6.93% | Download CIF |
| GAFF+UMA | P-1 (2) | 3.913 | 11.086 | 14.002 | 69.47 | 87.10 | 84.29 | -372.806 eV | 7.27% | 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.