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) | 13.184 | 6.094 | 22.709 | 90.00 | 91.14 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 13.794 | 5.986 | 21.733 | 90.00 | 102.64 | 90.00 | -1288.621 eV | 2.85% | Download CIF |
| MACE-OFF | C2/c (15) | 12.870 | 5.942 | 22.366 | 90.00 | 90.88 | 90.00 | -164575.589 kJ/mol | 1.09% | Download CIF |
| UMA Best | C2/c (15) | 13.185 | 6.096 | 22.721 | 90.00 | 91.13 | 90.00 | -1284.301 eV | 0.02% | Download CIF |
| GAFF+MACE | C2/c (15) | 13.812 | 5.941 | 21.447 | 90.00 | 92.95 | 90.00 | -1288.240 eV | 2.31% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 13.159 | 5.966 | 21.654 | 90.00 | 91.88 | 90.00 | -164575.362 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | C2/c (15) | 13.452 | 6.075 | 21.908 | 90.00 | 91.70 | 90.00 | -1284.192 eV | 1.03% | 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.