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/c (14) | 6.590 | 15.805 | 16.541 | 90.00 | 92.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.535 | 15.896 | 15.552 | 90.00 | 91.36 | 90.00 | -1196.829 eV | 1.34% | Download CIF |
| MACE-OFF | P21/c (14) | 6.441 | 15.527 | 16.308 | 90.00 | 92.50 | 90.00 | -130470.877 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 6.556 | 15.739 | 16.495 | 90.00 | 92.59 | 90.00 | -1191.659 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.202 | 16.308 | 16.168 | 90.00 | 96.97 | 90.00 | -1196.781 eV | 2.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.319 | 15.556 | 16.418 | 90.00 | 94.01 | 90.00 | -130470.905 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.423 | 15.818 | 16.618 | 90.00 | 93.18 | 90.00 | -1191.656 eV | 0.57% | 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.