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 | Pna21 (33) | 6.775 | 19.992 | 6.932 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 6.939 | 19.188 | 6.952 | 90.00 | 90.00 | 90.00 | -642.995 eV | 1.12% | Download CIF |
| MACE-OFF | Pna21 (33) | 6.677 | 19.763 | 6.848 | 90.00 | 90.00 | 90.00 | -76367.779 kJ/mol | 0.63% | Download CIF |
| UMA Best | Pna21 (33) | 6.793 | 20.016 | 6.940 | 90.00 | 90.00 | 90.00 | -640.949 eV | 0.08% | Download CIF |
| GAFF+MACE | Pna21 (33) | 7.027 | 18.874 | 6.911 | 90.00 | 90.00 | 90.00 | -642.981 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 6.627 | 19.561 | 6.865 | 90.00 | 90.00 | 90.00 | -76367.779 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | Pna21 (33) | 7.099 | 19.241 | 6.899 | 90.00 | 90.00 | 90.00 | -640.924 eV | 1.50% | 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.