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) | 26.638 | 8.368 | 17.971 | 90.00 | 125.79 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 26.474 | 8.494 | 17.755 | 90.00 | 129.21 | 90.00 | -1988.863 eV | 0.87% | Download CIF |
| MACE-OFF | C2/c (15) | 26.614 | 8.366 | 17.959 | 90.00 | 125.80 | 90.00 | -226946.876 kJ/mol | 0.03% | Download CIF |
| UMA Best | C2/c (15) | 26.643 | 8.369 | 17.974 | 90.00 | 125.79 | 90.00 | -1984.315 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 26.254 | 8.447 | 17.785 | 90.00 | 127.88 | 90.00 | -1988.566 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 25.805 | 8.399 | 17.901 | 90.00 | 124.22 | 90.00 | -226946.878 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | C2/c (15) | 26.250 | 8.348 | 17.947 | 90.00 | 124.36 | 90.00 | -1984.194 eV | 0.43% | 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.