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) | 26.946 | 6.104 | 23.980 | 90.00 | 110.90 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 26.736 | 5.995 | 23.693 | 90.00 | 112.78 | 90.00 | -2481.242 eV | 0.80% | Download CIF |
| MACE-OFF | C2/c (15) | 26.233 | 5.901 | 23.821 | 90.00 | 112.10 | 90.00 | -258262.737 kJ/mol | 1.22% | Download CIF |
| UMA Best | C2/c (15) | 26.675 | 5.985 | 23.924 | 90.00 | 111.56 | 90.00 | -2469.037 eV | 0.59% | Download CIF |
| GAFF+MACE | C2/c (15) | 27.247 | 5.925 | 23.382 | 90.00 | 112.19 | 90.00 | -2481.398 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 26.116 | 5.864 | 23.646 | 90.00 | 112.12 | 90.00 | -258262.726 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | C2/c (15) | 27.443 | 5.927 | 23.359 | 90.00 | 111.65 | 90.00 | -2468.697 eV | 1.29% | 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.