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) | 26.148 | 7.345 | 13.425 | 90.00 | 109.79 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 25.031 | 7.146 | 13.614 | 90.00 | 106.82 | 90.00 | -1662.617 eV | 1.68% | Download CIF |
| MACE-OFF | C2/c (15) | 25.730 | 7.034 | 13.168 | 90.00 | 109.11 | 90.00 | -190811.460 kJ/mol | 1.35% | Download CIF |
| UMA Best | C2/c (15) | 26.157 | 7.346 | 13.429 | 90.00 | 109.76 | 90.00 | -1662.126 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 25.195 | 7.127 | 13.627 | 90.00 | 108.10 | 90.00 | -1662.478 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 25.809 | 6.947 | 13.424 | 90.00 | 110.42 | 90.00 | -190811.273 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | C2/c (15) | 25.928 | 7.234 | 13.543 | 90.00 | 110.84 | 90.00 | -1662.024 eV | 0.64% | 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.