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) | 21.292 | 6.093 | 15.019 | 90.00 | 110.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 19.603 | 6.537 | 14.678 | 90.00 | 109.90 | 90.00 | -1125.441 eV | 2.94% | Download CIF |
| MACE-OFF | P21/c (14) | 20.560 | 6.005 | 15.025 | 90.00 | 111.31 | 90.00 | -192807.526 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21/c (14) | 21.301 | 6.094 | 15.038 | 90.00 | 110.21 | 90.00 | -1118.183 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.599 | 6.540 | 14.677 | 90.00 | 109.91 | 90.00 | -1125.442 eV | 2.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 20.682 | 6.011 | 14.911 | 90.00 | 110.87 | 90.00 | -192807.439 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 21.299 | 6.086 | 14.994 | 90.00 | 109.70 | 90.00 | -1118.090 eV | 0.10% | 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.