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) | 15.847 | 4.999 | 20.495 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pna21 (33) | 15.865 | 4.996 | 20.507 | 90.00 | 90.00 | 90.00 | -1070.568 eV | 0.04% | Download CIF |
| MACE-OFF | Pna21 (33) | 15.674 | 5.005 | 20.515 | 90.00 | 90.00 | 90.00 | -156559.984 kJ/mol | 0.22% | Download CIF |
| UMA | Pna21 (33) | 15.901 | 5.019 | 20.504 | 90.00 | 90.00 | 90.00 | -1066.319 eV | 0.13% | Download CIF |
| GAFF+MACE | Pna21 (33) | 15.941 | 5.033 | 20.332 | 90.00 | 90.00 | 90.00 | -1070.603 eV | 0.34% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 13.800 | 5.967 | 19.485 | 90.00 | 90.00 | 90.00 | -156559.937 kJ/mol | 6.20% | Download CIF |
| GAFF+UMA | Pna21 (33) | 14.109 | 6.030 | 19.466 | 90.00 | 90.00 | 90.00 | -1065.938 eV | 6.10% | 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.