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) | 9.616 | 21.807 | 20.614 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.308 | 21.666 | 20.206 | 90.00 | 90.00 | 90.00 | -2965.923 eV | 0.97% | Download CIF |
| MACE-OFF | Pbca (61) | 9.477 | 21.574 | 20.449 | 90.00 | 90.00 | 90.00 | -344676.032 kJ/mol | 0.55% | Download CIF |
| UMA Best | Pbca (61) | 9.619 | 21.814 | 20.619 | 90.00 | 90.00 | 90.00 | -2954.346 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.547 | 21.721 | 19.729 | 90.00 | 90.00 | 90.00 | -2966.570 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.512 | 21.405 | 20.266 | 90.00 | 90.00 | 90.00 | -344675.220 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.707 | 22.289 | 19.882 | 90.00 | 90.00 | 90.00 | -2953.398 eV | 1.12% | 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.