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) | 16.742 | 6.773 | 21.950 | 90.00 | 108.21 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 16.196 | 6.593 | 20.744 | 90.00 | 107.95 | 90.00 | -1655.462 eV | 1.93% | Download CIF |
| MACE-OFF | C2/c (15) | 16.442 | 6.598 | 21.208 | 90.00 | 108.38 | 90.00 | -179309.460 kJ/mol | 1.31% | Download CIF |
| UMA Best | C2/c (15) | 16.747 | 6.774 | 21.952 | 90.00 | 108.21 | 90.00 | -1645.617 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 16.120 | 6.619 | 20.735 | 90.00 | 107.91 | 90.00 | -1655.460 eV | 1.95% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 15.948 | 6.628 | 21.266 | 90.00 | 107.89 | 90.00 | -179309.624 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | C2/c (15) | 16.296 | 6.798 | 21.543 | 90.00 | 107.87 | 90.00 | -1645.567 eV | 0.85% | 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.