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) | 5.636 | 30.634 | 6.798 | 90.00 | 114.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.511 | 30.667 | 6.697 | 90.00 | 113.13 | 90.00 | -688.106 eV | 0.73% | Download CIF |
| MACE-OFF | P21/c (14) | 5.269 | 30.849 | 6.622 | 90.00 | 109.86 | 90.00 | -110323.686 kJ/mol | 2.03% | Download CIF |
| UMA Best | P21/c (14) | 5.638 | 30.649 | 6.800 | 90.00 | 114.09 | 90.00 | -687.234 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.173 | 30.902 | 6.924 | 90.00 | 109.13 | 90.00 | -688.124 eV | 2.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.166 | 30.740 | 6.761 | 90.00 | 108.34 | 90.00 | -110323.640 kJ/mol | 2.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.383 | 30.467 | 7.110 | 90.00 | 111.05 | 90.00 | -687.212 eV | 1.89% | 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.