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 | C2/c (15) | 29.519 | 17.793 | 9.615 | 90.00 | 98.39 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 29.515 | 17.789 | 9.613 | 90.00 | 98.36 | 90.00 | -3379.528 eV | 0.01% | Download CIF |
| MACE-OFF | C2/c (15) | 29.304 | 17.677 | 9.529 | 90.00 | 98.55 | 90.00 | -374598.214 kJ/mol | 0.39% | Download CIF |
| UMA Best | C2/c (15) | 29.522 | 17.795 | 9.615 | 90.00 | 98.39 | 90.00 | -3366.041 eV | 0.00% | Download CIF |
| GAFF+MACE | C2/c (15) | 29.156 | 18.065 | 9.539 | 90.00 | 96.61 | 90.00 | -3379.706 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 29.006 | 17.652 | 9.446 | 90.00 | 97.20 | 90.00 | -374598.383 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | C2/c (15) | 29.352 | 17.884 | 9.598 | 90.00 | 97.39 | 90.00 | -3365.608 eV | 0.30% | 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.