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) | 6.242 | 14.036 | 23.387 | 90.00 | 90.12 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.261 | 13.684 | 22.853 | 90.00 | 92.24 | 90.00 | -1404.105 eV | 1.05% | Download CIF |
| MACE-OFF | P21 (4) | 6.117 | 13.746 | 23.031 | 90.00 | 90.22 | 90.00 | -132083.735 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21 (4) | 6.243 | 14.040 | 23.396 | 90.00 | 90.12 | 90.00 | -1397.493 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 6.256 | 13.612 | 22.966 | 90.00 | 91.69 | 90.00 | -1404.078 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.142 | 13.781 | 23.090 | 90.00 | 90.03 | 90.00 | -132083.672 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P21 (4) | 6.244 | 14.073 | 23.485 | 90.00 | 90.02 | 90.00 | -1397.424 eV | 0.13% | 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.