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) | 33.869 | 12.521 | 26.346 | 90.00 | 119.35 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 33.544 | 12.438 | 25.720 | 90.00 | 118.63 | 90.00 | -6420.605 eV | 0.73% | Download CIF |
| MACE-OFF | C2/c (15) | 33.650 | 12.449 | 25.813 | 90.00 | 120.19 | 90.00 | -700043.501 kJ/mol | 0.62% | Download CIF |
| UMA Best | C2/c (15) | 33.871 | 12.521 | 26.346 | 90.00 | 119.35 | 90.00 | -6403.648 eV | 0.00% | Download CIF |
| GAFF+MACE | C2/c (15) | 34.553 | 11.898 | 26.249 | 90.00 | 119.18 | 90.00 | -6419.744 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 34.471 | 11.949 | 26.265 | 90.00 | 120.41 | 90.00 | -700042.928 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | C2/c (15) | 34.830 | 12.016 | 26.647 | 90.00 | 119.50 | 90.00 | -6402.688 eV | 1.35% | 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.