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) | 7.392 | 18.497 | 9.912 | 90.00 | 116.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.362 | 18.342 | 9.840 | 90.00 | 120.62 | 90.00 | -837.494 eV | 0.71% | Download CIF |
| MACE-OFF | P21/c (14) | 7.382 | 18.420 | 9.731 | 90.00 | 118.25 | 90.00 | -101324.665 kJ/mol | 0.56% | Download CIF |
| UMA Best | P21/c (14) | 7.386 | 18.504 | 9.927 | 90.00 | 116.55 | 90.00 | -832.231 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.798 | 18.508 | 9.877 | 90.00 | 116.03 | 90.00 | -837.675 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.986 | 18.089 | 9.923 | 90.00 | 109.26 | 90.00 | -101324.661 kJ/mol | 1.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.059 | 18.230 | 10.127 | 90.00 | 109.58 | 90.00 | -832.097 eV | 1.99% | 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.