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) | 7.879 | 19.959 | 13.936 | 90.00 | 92.38 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 7.660 | 19.599 | 13.596 | 90.00 | 92.73 | 90.00 | -1509.699 eV | 1.20% | Download CIF |
| MACE-OFF | C2/c (15) | 7.720 | 19.674 | 13.728 | 90.00 | 92.74 | 90.00 | -174187.754 kJ/mol | 0.86% | Download CIF |
| UMA Best | C2/c (15) | 7.868 | 19.937 | 13.913 | 90.00 | 92.35 | 90.00 | -1499.630 eV | 0.07% | Download CIF |
| GAFF+MACE | C2/c (15) | 7.687 | 19.614 | 13.492 | 90.00 | 91.87 | 90.00 | -1509.699 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 7.713 | 19.691 | 13.705 | 90.00 | 92.59 | 90.00 | -174187.753 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | C2/c (15) | 7.899 | 20.105 | 13.713 | 90.00 | 91.37 | 90.00 | -1499.583 eV | 0.53% | 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.