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) | 24.881 | 6.988 | 19.737 | 90.00 | 119.58 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 24.169 | 6.961 | 18.595 | 90.00 | 116.56 | 90.00 | -2052.771 eV | 1.78% | Download CIF |
| MACE-OFF | C2/c (15) | 24.118 | 6.814 | 19.025 | 90.00 | 118.15 | 90.00 | -245292.467 kJ/mol | 1.66% | Download CIF |
| UMA Best | C2/c (15) | 24.837 | 6.953 | 19.599 | 90.00 | 119.35 | 90.00 | -2042.090 eV | 0.25% | Download CIF |
| GAFF+MACE | C2/c (15) | 24.145 | 6.985 | 18.340 | 90.00 | 115.56 | 90.00 | -2052.819 eV | 2.05% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 23.962 | 6.848 | 18.971 | 90.00 | 117.37 | 90.00 | -245292.475 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | C2/c (15) | 24.515 | 7.019 | 19.587 | 90.00 | 118.65 | 90.00 | -2041.842 eV | 0.53% | 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.