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) | 19.253 | 19.381 | 21.010 | 90.00 | 102.66 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 19.141 | 18.963 | 20.541 | 90.00 | 101.74 | 90.00 | -4789.695 eV | 0.91% | Download CIF |
| MACE-OFF | C2/c (15) | 19.035 | 19.289 | 20.686 | 90.00 | 101.84 | 90.00 | -491459.259 kJ/mol | 0.60% | Download CIF |
| UMA Best | C2/c (15) | 19.255 | 19.382 | 21.011 | 90.00 | 102.66 | 90.00 | -4777.077 eV | 0.00% | Download CIF |
| GAFF+MACE | C2/c (15) | 18.900 | 18.468 | 21.096 | 90.00 | 103.44 | 90.00 | -4789.765 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 18.643 | 18.996 | 20.783 | 90.00 | 102.40 | 90.00 | -491459.254 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | C2/c (15) | 18.969 | 18.706 | 21.718 | 90.00 | 104.75 | 90.00 | -4776.475 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.