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 | P21/c (14) | 9.588 | 20.474 | 11.489 | 90.00 | 120.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.770 | 20.279 | 11.222 | 90.00 | 122.31 | 90.00 | -1324.142 eV | 1.07% | Download CIF |
| MACE-OFF | P21/c (14) | 9.462 | 20.025 | 11.305 | 90.00 | 120.47 | 90.00 | -145648.487 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 9.591 | 20.482 | 11.493 | 90.00 | 120.09 | 90.00 | -1318.034 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.693 | 20.496 | 11.064 | 90.00 | 121.48 | 90.00 | -1324.130 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.525 | 19.921 | 11.294 | 90.00 | 121.06 | 90.00 | -145648.491 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.506 | 20.849 | 11.291 | 90.00 | 119.02 | 90.00 | -1317.777 eV | 0.83% | 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.