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 | P21 (4) | 9.708 | 5.305 | 19.856 | 90.00 | 98.55 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.668 | 5.286 | 19.286 | 90.00 | 100.41 | 90.00 | -674.871 eV | 0.78% | Download CIF |
| MACE-OFF | P21 (4) | 9.256 | 5.173 | 19.129 | 90.00 | 97.42 | 90.00 | -70880.838 kJ/mol | 1.91% | Download CIF |
| UMA Best | P21 (4) | 9.611 | 5.261 | 19.688 | 90.00 | 98.59 | 90.00 | -672.374 eV | 0.45% | Download CIF |
| GAFF+MACE | P21 (4) | 9.792 | 5.273 | 19.004 | 90.00 | 100.93 | 90.00 | -674.885 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.207 | 5.176 | 19.129 | 90.00 | 97.31 | 90.00 | -70880.842 kJ/mol | 1.99% | Download CIF |
| GAFF+UMA | P21 (4) | 9.498 | 5.209 | 19.867 | 90.00 | 98.83 | 90.00 | -672.365 eV | 0.70% | 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.