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) | 5.674 | 7.786 | 11.838 | 90.00 | 98.68 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.548 | 7.579 | 11.330 | 90.00 | 100.20 | 90.00 | -351.114 eV | 1.67% | Download CIF |
| MACE-OFF | P21 (4) | 5.522 | 7.576 | 11.645 | 90.00 | 97.57 | 90.00 | -38523.266 kJ/mol | 1.27% | Download CIF |
| UMA Best | P21 (4) | 5.658 | 7.778 | 11.822 | 90.00 | 98.58 | 90.00 | -349.062 eV | 0.09% | Download CIF |
| GAFF+MACE | P21 (4) | 5.587 | 7.592 | 11.117 | 90.00 | 100.73 | 90.00 | -351.105 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.560 | 7.519 | 11.611 | 90.00 | 97.83 | 90.00 | -38523.270 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21 (4) | 5.704 | 7.737 | 11.764 | 90.00 | 98.70 | 90.00 | -349.042 eV | 0.30% | 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.