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) | 29.314 | 6.890 | 15.491 | 90.00 | 91.30 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 28.541 | 6.608 | 15.256 | 90.00 | 90.91 | 90.00 | -2109.826 eV | 1.41% | Download CIF |
| MACE-OFF | C2/c (15) | 28.553 | 6.738 | 14.926 | 90.00 | 91.20 | 90.00 | -245551.314 kJ/mol | 1.42% | Download CIF |
| UMA Best | C2/c (15) | 29.318 | 6.891 | 15.493 | 90.00 | 91.31 | 90.00 | -2098.637 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 26.647 | 6.747 | 15.835 | 90.00 | 93.85 | 90.00 | -2110.322 eV | 2.47% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 28.544 | 6.737 | 14.920 | 90.00 | 91.19 | 90.00 | -245551.316 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | C2/c (15) | 29.192 | 6.884 | 15.526 | 90.00 | 90.96 | 90.00 | -2098.476 eV | 0.15% | 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.