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) | 28.291 | 6.882 | 16.619 | 90.00 | 101.18 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 27.638 | 6.905 | 15.888 | 90.00 | 100.16 | 90.00 | -2138.555 eV | 1.27% | Download CIF |
| MACE-OFF | C2/c (15) | 27.582 | 6.675 | 16.038 | 90.00 | 99.97 | 90.00 | -228533.847 kJ/mol | 1.61% | Download CIF |
| UMA Best | C2/c (15) | 28.181 | 6.842 | 16.443 | 90.00 | 100.46 | 90.00 | -2128.142 eV | 0.40% | Download CIF |
| GAFF+MACE | C2/c (15) | 31.475 | 6.895 | 14.522 | 90.00 | 106.42 | 90.00 | -2138.033 eV | 4.50% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 27.545 | 6.666 | 16.058 | 90.00 | 100.18 | 90.00 | -228533.771 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | C2/c (15) | 31.518 | 6.680 | 15.170 | 90.00 | 106.67 | 90.00 | -2127.753 eV | 4.35% | 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.