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) | 7.919 | 13.692 | 13.665 | 90.00 | 120.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.119 | 13.006 | 13.822 | 90.00 | 120.26 | 90.00 | -866.513 eV | 1.50% | Download CIF |
| MACE-OFF | P21/c (14) | 8.123 | 13.468 | 12.756 | 90.00 | 121.21 | 90.00 | -107199.542 kJ/mol | 1.85% | Download CIF |
| UMA Best | P21/c (14) | 7.933 | 13.630 | 13.680 | 90.00 | 121.14 | 90.00 | -863.779 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.073 | 12.985 | 13.858 | 90.00 | 119.89 | 90.00 | -866.507 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.917 | 13.612 | 12.806 | 90.00 | 120.47 | 90.00 | -107199.486 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.851 | 13.714 | 13.656 | 90.00 | 121.23 | 90.00 | -863.753 eV | 0.22% | 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.