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) | 13.966 | 10.661 | 21.203 | 90.00 | 101.76 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 14.160 | 10.752 | 20.644 | 90.00 | 109.66 | 90.00 | -2109.601 eV | 1.54% | Download CIF |
| MACE-OFF | C2/c (15) | 13.777 | 10.651 | 20.946 | 90.00 | 101.01 | 90.00 | -263389.423 kJ/mol | 0.51% | Download CIF |
| UMA Best | C2/c (15) | 14.032 | 10.722 | 21.461 | 90.00 | 102.40 | 90.00 | -2109.020 eV | 0.44% | Download CIF |
| GAFF+MACE | C2/c (15) | 14.161 | 10.753 | 20.642 | 90.00 | 109.68 | 90.00 | -2109.602 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 13.662 | 10.642 | 20.977 | 90.00 | 99.55 | 90.00 | -263389.209 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | C2/c (15) | 13.820 | 10.723 | 21.746 | 90.00 | 100.73 | 90.00 | -2108.721 eV | 0.79% | 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.