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) | 20.477 | 6.162 | 15.200 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 20.163 | 5.993 | 15.013 | 90.00 | 90.00 | 90.00 | -1278.050 eV | 0.92% | Download CIF |
| MACE-OFF | Pna21 (33) | 19.936 | 6.003 | 14.960 | 90.00 | 90.00 | 90.00 | -133281.286 kJ/mol | 1.13% | Download CIF |
| UMA Best | Pna21 (33) | 20.245 | 6.082 | 15.224 | 90.00 | 90.00 | 90.00 | -1269.904 eV | 0.43% | Download CIF |
| GAFF+MACE | Pna21 (33) | 20.245 | 5.948 | 14.996 | 90.00 | 90.00 | 90.00 | -1278.024 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 20.098 | 5.988 | 14.919 | 90.00 | 90.00 | 90.00 | -133281.229 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | Pna21 (33) | 20.365 | 6.031 | 15.018 | 90.00 | 90.00 | 90.00 | -1269.858 eV | 0.64% | 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.