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) | 6.547 | 9.223 | 20.434 | 90.00 | 98.27 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.595 | 9.002 | 20.739 | 90.00 | 98.81 | 90.00 | -851.963 eV | 0.82% | Download CIF |
| MACE-OFF | P21 (4) | 6.472 | 9.010 | 20.058 | 90.00 | 97.84 | 90.00 | -86456.328 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21 (4) | 6.532 | 9.232 | 20.451 | 90.00 | 98.24 | 90.00 | -849.094 eV | 0.07% | Download CIF |
| GAFF+MACE | P21 (4) | 6.419 | 9.192 | 20.612 | 90.00 | 97.93 | 90.00 | -851.936 eV | 0.56% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.319 | 9.063 | 20.144 | 90.00 | 97.21 | 90.00 | -86456.299 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21 (4) | 6.393 | 9.273 | 20.646 | 90.00 | 97.68 | 90.00 | -848.993 eV | 0.71% | 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.