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) | 21.040 | 8.730 | 9.760 | 90.00 | 111.12 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.330 | 8.086 | 9.824 | 90.00 | 109.16 | 90.00 | -1054.014 eV | 1.75% | Download CIF |
| MACE-OFF | C2/c (15) | 20.801 | 9.092 | 8.357 | 90.00 | 106.11 | 90.00 | -180189.697 kJ/mol | 3.74% | Download CIF |
| UMA Best | C2/c (15) | 21.035 | 8.723 | 9.774 | 90.00 | 110.98 | 90.00 | -1048.888 eV | 0.05% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.327 | 8.087 | 9.824 | 90.00 | 109.16 | 90.00 | -1054.014 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 21.155 | 8.592 | 9.274 | 90.00 | 106.74 | 90.00 | -180779.530 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.949 | 8.697 | 9.819 | 90.00 | 110.54 | 90.00 | -1048.898 eV | 0.29% | 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.