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) | 15.548 | 6.130 | 27.403 | 90.00 | 93.40 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 15.137 | 6.049 | 26.981 | 90.00 | 90.10 | 90.00 | -1736.084 eV | 1.22% | Download CIF |
| MACE-OFF | C2/c (15) | 15.602 | 5.856 | 26.381 | 90.00 | 92.53 | 90.00 | -182972.076 kJ/mol | 1.51% | Download CIF |
| UMA Best | C2/c (15) | 15.569 | 6.133 | 27.423 | 90.00 | 93.33 | 90.00 | -1726.673 eV | 0.05% | Download CIF |
| GAFF+MACE | C2/c (15) | 14.749 | 6.118 | 27.108 | 90.00 | 91.32 | 90.00 | -1736.084 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 15.147 | 5.912 | 27.275 | 90.00 | 95.64 | 90.00 | -182971.918 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | C2/c (15) | 15.188 | 5.993 | 27.903 | 90.00 | 96.29 | 90.00 | -1726.571 eV | 1.33% | 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.