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) | 10.752 | 10.199 | 40.043 | 90.00 | 91.48 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 10.397 | 9.961 | 39.319 | 90.00 | 90.82 | 90.00 | -2974.154 eV | 1.30% | Download CIF |
| MACE-OFF | C2/c (15) | 10.665 | 9.983 | 39.209 | 90.00 | 91.25 | 90.00 | -356513.887 kJ/mol | 0.85% | Download CIF |
| UMA Best | C2/c (15) | 10.812 | 10.306 | 40.106 | 90.00 | 91.60 | 90.00 | -2961.186 eV | 0.31% | Download CIF |
| GAFF+MACE | C2/c (15) | 10.442 | 9.879 | 39.431 | 90.00 | 91.19 | 90.00 | -2974.175 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 10.700 | 9.828 | 39.533 | 90.00 | 90.87 | 90.00 | -356513.736 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | C2/c (15) | 10.902 | 10.107 | 40.382 | 90.00 | 91.18 | 90.00 | -2960.780 eV | 0.55% | 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.