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 | Fdd2 (43) | 23.345 | 40.671 | 6.561 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 23.544 | 39.270 | 6.524 | 90.00 | 90.00 | 90.00 | -4078.648 eV | 0.81% | Download CIF |
| MACE-OFF | Fdd2 (43) | 21.860 | 39.409 | 6.617 | 90.00 | 90.00 | 90.00 | -423805.239 kJ/mol | 1.72% | Download CIF |
| UMA | Fdd2 (43) | 22.260 | 40.139 | 6.663 | 90.00 | 90.00 | 90.00 | -4063.958 eV | 1.25% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 23.834 | 39.448 | 6.420 | 90.00 | 90.00 | 90.00 | -4078.366 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | Fdd2 (43) | 22.516 | 39.216 | 6.577 | 90.00 | 90.00 | 90.00 | -423803.910 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA Best | Fdd2 (43) | 23.350 | 40.654 | 6.533 | 90.00 | 90.00 | 90.00 | -4062.256 eV | 0.08% | 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.