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 | Cmce (64) | 6.178 | 10.362 | 17.307 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Cmce (64) | 6.372 | 11.328 | 15.682 | 90.00 | 90.00 | 90.00 | -704.278 eV | 3.64% | Download CIF |
| MACE-OFF | Cmce (64) | 6.297 | 9.726 | 17.477 | 90.00 | 90.00 | 90.00 | -103202.028 kJ/mol | 1.51% | Download CIF |
| UMA Best | Cmce (64) | 6.189 | 10.411 | 17.485 | 90.00 | 90.00 | 90.00 | -692.815 eV | 0.28% | Download CIF |
| GAFF+MACE | Cmce (64) | 6.541 | 10.778 | 15.951 | 90.00 | 90.00 | 90.00 | -704.172 eV | 2.95% | Download CIF |
| GAFF+MACE-OFF | Cmce (64) | 6.355 | 9.938 | 17.359 | 90.00 | 90.00 | 90.00 | -103201.877 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | Cmce (64) | 6.299 | 10.051 | 17.503 | 90.00 | 90.00 | 90.00 | -692.711 eV | 1.02% | 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.