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) | 28.068 | 3.693 | 26.496 | 90.00 | 115.46 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 27.766 | 3.791 | 27.046 | 90.00 | 113.74 | 90.00 | -1710.988 eV | 1.13% | Download CIF |
| MACE-OFF | C2/c (15) | 28.227 | 3.652 | 26.155 | 90.00 | 114.73 | 90.00 | -255848.137 kJ/mol | 0.56% | Download CIF |
| UMA Best | C2/c (15) | 28.005 | 3.753 | 26.473 | 90.00 | 115.03 | 90.00 | -1700.298 eV | 0.36% | Download CIF |
| GAFF+MACE | C2/c (15) | 28.656 | 3.538 | 28.848 | 90.00 | 117.66 | 90.00 | -1711.376 eV | 2.73% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 28.603 | 3.597 | 26.687 | 90.00 | 115.95 | 90.00 | -255847.837 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | C2/c (15) | 28.395 | 3.837 | 26.918 | 90.00 | 115.62 | 90.00 | -1700.122 eV | 1.12% | 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.