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) | 11.170 | 7.692 | 23.681 | 90.00 | 95.38 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.071 | 7.661 | 23.406 | 90.00 | 95.71 | 90.00 | -1328.087 eV | 0.44% | Download CIF |
| MACE-OFF | P21 (4) | 11.062 | 7.595 | 23.346 | 90.00 | 94.97 | 90.00 | -156004.789 kJ/mol | 0.65% | Download CIF |
| UMA Best | P21 (4) | 11.167 | 7.694 | 23.683 | 90.00 | 95.38 | 90.00 | -1321.439 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 11.100 | 7.561 | 23.439 | 90.00 | 96.49 | 90.00 | -1328.072 eV | 0.66% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.117 | 7.527 | 23.295 | 90.00 | 95.04 | 90.00 | -156004.795 kJ/mol | 0.74% | Download CIF |
| GAFF+UMA | P21 (4) | 11.352 | 7.526 | 23.698 | 90.00 | 96.22 | 90.00 | -1321.374 eV | 0.72% | 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.