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) | 17.497 | 15.277 | 5.881 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 17.584 | 15.597 | 6.034 | 90.00 | 90.00 | 90.00 | -954.714 eV | 0.87% | Download CIF |
| MACE-OFF | Pna21 (33) | 17.130 | 14.971 | 5.787 | 90.00 | 90.00 | 90.00 | -168820.975 kJ/mol | 0.95% | Download CIF |
| UMA Best | Pna21 (33) | 17.635 | 15.395 | 5.926 | 90.00 | 90.00 | 90.00 | -953.022 eV | 0.39% | Download CIF |
| GAFF+MACE | Pna21 (33) | 13.199 | 18.851 | 6.320 | 90.00 | 90.00 | 90.00 | -954.106 eV | 9.24% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 16.792 | 14.007 | 6.214 | 90.00 | 90.00 | 90.00 | -168820.897 kJ/mol | 3.00% | Download CIF |
| GAFF+UMA | Pna21 (33) | 14.918 | 17.361 | 6.241 | 90.00 | 90.00 | 90.00 | -951.977 eV | 5.75% | 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.