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) | 31.675 | 3.614 | 23.587 | 90.00 | 131.13 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 30.644 | 3.656 | 22.784 | 90.00 | 130.18 | 90.00 | -1390.151 eV | 1.39% | Download CIF |
| MACE-OFF | C2/c (15) | 31.447 | 3.392 | 23.208 | 90.00 | 131.12 | 90.00 | -200965.029 kJ/mol | 1.41% | Download CIF |
| UMA | C2/c (15) | 30.853 | 3.801 | 23.245 | 90.00 | 130.88 | 90.00 | -1377.250 eV | 1.56% | Download CIF |
| GAFF+MACE Best | C2/c (15) | 32.209 | 3.533 | 22.989 | 90.00 | 131.63 | 90.00 | -1389.563 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 31.765 | 3.313 | 23.458 | 90.00 | 131.87 | 90.00 | -200964.843 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | C2/c (15) | 31.008 | 3.803 | 23.150 | 90.00 | 130.88 | 90.00 | -1377.241 eV | 1.56% | 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.