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 (5) | 23.800 | 6.428 | 15.690 | 90.00 | 121.35 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 23.581 | 6.381 | 15.563 | 90.00 | 121.53 | 90.00 | -1434.815 eV | 0.43% | Download CIF |
| MACE-OFF | C2 (5) | 23.635 | 6.289 | 15.383 | 90.00 | 121.51 | 90.00 | -162290.959 kJ/mol | 0.82% | Download CIF |
| UMA Best | C2 (5) | 23.854 | 6.449 | 15.749 | 90.00 | 121.36 | 90.00 | -1425.520 eV | 0.15% | Download CIF |
| GAFF+MACE | C2 (5) | 23.516 | 6.365 | 15.609 | 90.00 | 122.73 | 90.00 | -1434.786 eV | 0.58% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 23.588 | 6.295 | 15.371 | 90.00 | 121.56 | 90.00 | -162290.948 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | C2 (5) | 23.843 | 6.479 | 15.774 | 90.00 | 121.59 | 90.00 | -1425.472 eV | 0.27% | 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.