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) | 12.941 | 7.306 | 16.906 | 90.00 | 99.56 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 13.889 | 6.872 | 16.393 | 90.00 | 99.07 | 90.00 | -1076.647 eV | 2.76% | Download CIF |
| MACE-OFF | C2/c (15) | 12.988 | 7.425 | 16.232 | 90.00 | 100.60 | 90.00 | -128221.468 kJ/mol | 1.09% | Download CIF |
| UMA Best | C2/c (15) | 12.944 | 7.309 | 16.913 | 90.00 | 99.56 | 90.00 | -1073.847 eV | 0.02% | Download CIF |
| GAFF+MACE | C2/c (15) | 13.863 | 6.875 | 16.423 | 90.00 | 98.94 | 90.00 | -538.320 eV | 2.70% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 12.979 | 7.402 | 16.295 | 90.00 | 100.63 | 90.00 | -64110.730 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | C2/c (15) | 13.006 | 7.176 | 17.049 | 90.00 | 99.19 | 90.00 | -536.862 eV | 0.56% | 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.