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) | 10.154 | 8.093 | 21.720 | 90.00 | 99.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.628 | 7.785 | 21.671 | 90.00 | 103.75 | 90.00 | -1119.259 eV | 1.90% | Download CIF |
| MACE-OFF | P21/c (14) | 9.850 | 7.780 | 21.455 | 90.00 | 99.02 | 90.00 | -128784.606 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21/c (14) | 10.106 | 7.917 | 21.747 | 90.00 | 99.46 | 90.00 | -1115.715 eV | 0.50% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.981 | 7.884 | 21.545 | 90.00 | 102.19 | 90.00 | -1118.417 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.893 | 7.956 | 21.653 | 90.00 | 101.25 | 90.00 | -128784.299 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.942 | 8.057 | 21.867 | 90.00 | 101.47 | 90.00 | -1115.523 eV | 0.69% | 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.