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 | P212121 (19) | 8.257 | 10.408 | 20.458 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.185 | 10.502 | 20.417 | 90.00 | 90.00 | 90.00 | -1207.641 eV | 0.33% | Download CIF |
| MACE-OFF | P212121 (19) | 8.023 | 10.361 | 20.157 | 90.00 | 90.00 | 90.00 | -141255.643 kJ/mol | 0.79% | Download CIF |
| UMA Best | P212121 (19) | 8.260 | 10.415 | 20.470 | 90.00 | 90.00 | 90.00 | -1203.554 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.957 | 10.730 | 20.214 | 90.00 | 90.00 | 90.00 | -1207.667 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.991 | 10.469 | 19.987 | 90.00 | 90.00 | 90.00 | -141255.646 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.174 | 10.680 | 20.237 | 90.00 | 90.00 | 90.00 | -1203.452 eV | 0.78% | 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.