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 | P-1 (2) | 8.703 | 9.139 | 10.198 | 104.09 | 98.73 | 112.54 | - | - | Download CIF |
| MACE | P-1 (2) | 9.194 | 9.317 | 10.357 | 105.64 | 99.82 | 113.37 | -422.399 eV | 1.84% | Download CIF |
| MACE-OFF | P-1 (2) | 8.299 | 8.669 | 10.182 | 100.95 | 99.76 | 113.63 | -72076.641 kJ/mol | 2.15% | Download CIF |
| UMA Best | P-1 (2) | 8.753 | 9.146 | 10.222 | 104.25 | 99.13 | 112.13 | -421.268 eV | 0.24% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.124 | 9.137 | 10.806 | 102.94 | 103.17 | 110.91 | -422.304 eV | 2.47% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.203 | 8.565 | 10.227 | 99.90 | 100.73 | 111.27 | -72076.606 kJ/mol | 2.74% | Download CIF |
| GAFF+UMA | P1 (1) | 8.679 | 8.912 | 10.432 | 102.33 | 100.47 | 110.94 | -421.201 eV | 1.32% | 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.