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) | 9.278 | 20.586 | 9.763 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.684 | 20.851 | 9.707 | 90.00 | 90.00 | 90.00 | -1240.247 eV | 1.38% | Download CIF |
| MACE-OFF | Pbca (61) | 8.694 | 19.955 | 9.711 | 90.00 | 90.00 | 90.00 | -149031.911 kJ/mol | 1.65% | Download CIF |
| UMA Best | Pbca (61) | 9.270 | 20.578 | 9.760 | 90.00 | 90.00 | 90.00 | -1235.372 eV | 0.03% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.254 | 10.124 | 18.587 | 90.00 | 90.00 | 90.00 | -1240.003 eV | 23.58% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.085 | 19.078 | 9.695 | 90.00 | 90.00 | 90.00 | -149031.858 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.376 | 19.722 | 9.641 | 90.00 | 90.00 | 90.00 | -1235.324 eV | 1.08% | 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.