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) | 36.692 | 5.999 | 12.492 | 90.00 | 107.68 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 33.976 | 6.100 | 12.537 | 90.00 | 110.40 | 90.00 | -1804.882 eV | 1.83% | Download CIF |
| MACE-OFF | C2/c (15) | 35.863 | 5.817 | 11.931 | 90.00 | 108.80 | 90.00 | -195918.018 kJ/mol | 1.74% | Download CIF |
| UMA Best | C2/c (15) | 36.677 | 5.996 | 12.484 | 90.00 | 107.70 | 90.00 | -1795.563 eV | 0.03% | Download CIF |
| GAFF+MACE | C2/c (15) | 33.984 | 6.096 | 12.542 | 90.00 | 110.42 | 90.00 | -1804.882 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 35.553 | 5.840 | 11.995 | 90.00 | 109.41 | 90.00 | -195918.035 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | C2/c (15) | 36.010 | 5.989 | 12.385 | 90.00 | 109.34 | 90.00 | -1795.570 eV | 0.63% | 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.