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) | 28.517 | 4.955 | 19.630 | 90.00 | 121.40 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 29.392 | 4.553 | 19.446 | 90.00 | 119.08 | 90.00 | -1483.058 eV | 2.24% | Download CIF |
| MACE-OFF | C2/c (15) | 28.223 | 4.905 | 19.156 | 90.00 | 122.42 | 90.00 | -198402.911 kJ/mol | 0.84% | Download CIF |
| UMA Best | C2/c (15) | 28.526 | 4.955 | 19.632 | 90.00 | 121.41 | 90.00 | -1479.703 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 29.770 | 4.382 | 19.863 | 90.00 | 118.30 | 90.00 | -1483.121 eV | 3.14% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 28.176 | 4.901 | 19.324 | 90.00 | 122.64 | 90.00 | -198402.898 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | C2/c (15) | 28.542 | 4.904 | 20.063 | 90.00 | 121.38 | 90.00 | -1479.538 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.