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) | 9.225 | 21.355 | 9.413 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.861 | 9.287 | 20.883 | 90.00 | 90.00 | 90.00 | -1225.304 eV | 30.39% | Download CIF |
| MACE-OFF | Pbca (61) | 8.890 | 9.398 | 21.987 | 90.00 | 90.00 | 90.00 | -195160.898 kJ/mol | 32.20% | Download CIF |
| UMA Best | Pbca (61) | 9.305 | 21.562 | 9.480 | 90.00 | 90.00 | 90.00 | -1217.789 eV | 0.43% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.103 | 9.212 | 21.436 | 90.00 | 90.00 | 90.00 | -1224.985 eV | 30.99% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.935 | 9.250 | 22.281 | 90.00 | 90.00 | 90.00 | -195160.605 kJ/mol | 32.75% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.211 | 9.308 | 22.329 | 90.00 | 90.00 | 90.00 | -1217.539 eV | 32.30% | 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.