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) | 43.900 | 4.289 | 15.279 | 90.00 | 101.19 | 90.00 | - | - | Download CIF |
| MACE Best | C2/c (15) | 43.823 | 4.270 | 15.182 | 90.00 | 100.72 | 90.00 | -1945.719 eV | 0.25% | Download CIF |
| MACE-OFF | C2/c (15) | 42.952 | 4.184 | 15.112 | 90.00 | 100.75 | 90.00 | -248506.244 kJ/mol | 0.99% | Download CIF |
| UMA | C2/c (15) | 44.046 | 4.342 | 15.274 | 90.00 | 101.05 | 90.00 | -1932.255 eV | 0.28% | Download CIF |
| GAFF+MACE | C2/c (15) | 44.187 | 4.113 | 15.689 | 90.00 | 97.45 | 90.00 | -1945.756 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 43.270 | 4.049 | 15.396 | 90.00 | 99.11 | 90.00 | -248505.506 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | C2/c (15) | 44.657 | 4.156 | 15.961 | 90.00 | 100.86 | 90.00 | -1931.347 eV | 1.58% | 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.