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 | Pbca (61) | 7.875 | 20.656 | 8.358 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.997 | 21.002 | 8.727 | 90.00 | 90.00 | 90.00 | -831.901 eV | 1.27% | Download CIF |
| MACE-OFF Best | Pbca (61) | 7.849 | 20.319 | 8.228 | 90.00 | 90.00 | 90.00 | -170257.542 kJ/mol | 0.59% | Download CIF |
| UMA | Pbca (61) | 7.981 | 20.996 | 8.491 | 90.00 | 90.00 | 90.00 | -838.300 eV | 0.76% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.691 | 10.113 | 17.318 | 90.00 | 90.00 | 90.00 | -832.743 eV | 28.10% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.982 | 8.154 | 20.157 | 90.00 | 90.00 | 90.00 | -170257.543 kJ/mol | 33.84% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.405 | 8.419 | 20.551 | 90.00 | 90.00 | 90.00 | -838.234 eV | 35.31% | 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.