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) | 21.646 | 7.098 | 19.376 | 90.00 | 109.23 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.435 | 7.004 | 18.929 | 90.00 | 109.47 | 90.00 | -2014.452 eV | 0.79% | Download CIF |
| MACE-OFF | C2/c (15) | 21.197 | 7.021 | 19.104 | 90.00 | 108.73 | 90.00 | -236947.365 kJ/mol | 0.81% | Download CIF |
| UMA Best | C2/c (15) | 21.652 | 7.102 | 19.382 | 90.00 | 109.23 | 90.00 | -2003.203 eV | 0.02% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.491 | 7.003 | 18.955 | 90.00 | 109.05 | 90.00 | -2014.434 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 20.981 | 7.118 | 19.015 | 90.00 | 107.94 | 90.00 | -236947.370 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.998 | 7.204 | 19.659 | 90.00 | 107.14 | 90.00 | -2002.694 eV | 1.18% | 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.