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) | 9.950 | 6.260 | 12.620 | 90.00 | 97.54 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 9.438 | 6.026 | 11.967 | 90.00 | 96.71 | 90.00 | -506.628 eV | 2.42% | Download CIF |
| MACE-OFF | C2/c (15) | 9.447 | 6.254 | 11.843 | 90.00 | 96.02 | 90.00 | -53990.925 kJ/mol | 2.03% | Download CIF |
| UMA | C2/c (15) | 9.956 | 6.262 | 12.621 | 90.00 | 97.57 | 90.00 | -506.020 eV | 0.02% | Download CIF |
| GAFF+MACE Best | C2/c (15) | 9.950 | 6.260 | 12.620 | 90.00 | 97.54 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 9.217 | 6.290 | 11.869 | 90.00 | 98.57 | 90.00 | -26995.446 kJ/mol | 2.40% | Download CIF |
| GAFF+UMA | C2/c (15) | 9.671 | 6.302 | 12.399 | 90.00 | 98.93 | 90.00 | -252.941 eV | 1.00% | 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.