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) | 6.448 | 28.570 | 10.571 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.456 | 25.938 | 10.631 | 90.00 | 90.00 | 90.00 | -1274.005 eV | 1.65% | Download CIF |
| MACE-OFF | Pbca (61) | 6.061 | 28.023 | 10.527 | 90.00 | 90.00 | 90.00 | -164637.307 kJ/mol | 1.39% | Download CIF |
| UMA Best | Pbca (61) | 6.510 | 28.634 | 10.637 | 90.00 | 90.00 | 90.00 | -1270.021 eV | 0.30% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.403 | 27.791 | 10.561 | 90.00 | 90.00 | 90.00 | -1273.271 eV | 0.59% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.084 | 27.973 | 10.563 | 90.00 | 90.00 | 90.00 | -164637.278 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.579 | 28.321 | 10.591 | 90.00 | 90.00 | 90.00 | -1269.914 eV | 0.52% | 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.