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) | 20.965 | 6.259 | 23.561 | 90.00 | 102.20 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 20.130 | 6.039 | 23.636 | 90.00 | 101.47 | 90.00 | -2112.795 eV | 1.37% | Download CIF |
| MACE-OFF | C2/c (15) | 20.319 | 6.179 | 23.211 | 90.00 | 102.40 | 90.00 | -204429.592 kJ/mol | 0.99% | Download CIF |
| UMA Best | C2/c (15) | 20.822 | 6.229 | 23.610 | 90.00 | 102.40 | 90.00 | -2108.668 eV | 0.25% | Download CIF |
| GAFF+MACE | C2/c (15) | 19.837 | 6.070 | 23.723 | 90.00 | 104.37 | 90.00 | -2113.466 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 20.090 | 6.278 | 23.142 | 90.00 | 105.28 | 90.00 | -204429.788 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.723 | 6.346 | 23.497 | 90.00 | 105.11 | 90.00 | -2108.553 eV | 0.74% | 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.