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) | 27.102 | 11.399 | 6.280 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pna21 (33) | 27.070 | 11.411 | 6.270 | 90.00 | 90.00 | 90.00 | -1380.955 eV | 0.06% | Download CIF |
| MACE-OFF | Pna21 (33) | 26.768 | 11.246 | 6.227 | 90.00 | 90.00 | 90.00 | -147462.023 kJ/mol | 0.57% | Download CIF |
| UMA | Pna21 (33) | 27.153 | 11.425 | 6.289 | 90.00 | 90.00 | 90.00 | -1378.066 eV | 0.09% | Download CIF |
| GAFF+MACE | Pna21 (33) | 26.911 | 11.524 | 6.230 | 90.00 | 90.00 | 90.00 | -1380.960 eV | 0.43% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 26.261 | 11.150 | 6.375 | 90.00 | 90.00 | 90.00 | -147462.078 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | Pna21 (33) | 27.240 | 11.498 | 6.276 | 90.00 | 90.00 | 90.00 | -1378.065 eV | 0.24% | 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.