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) | 7.658 | 11.733 | 25.007 | 90.00 | 95.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.583 | 11.341 | 25.585 | 90.00 | 95.03 | 90.00 | -1523.889 eV | 1.17% | Download CIF |
| MACE-OFF | P21/c (14) | 7.584 | 11.588 | 24.657 | 90.00 | 95.76 | 90.00 | -178224.742 kJ/mol | 0.61% | Download CIF |
| UMA Best | P21/c (14) | 7.661 | 11.739 | 25.019 | 90.00 | 95.69 | 90.00 | -1520.984 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.562 | 11.333 | 25.645 | 90.00 | 95.09 | 90.00 | -1523.898 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.472 | 11.537 | 24.979 | 90.00 | 95.73 | 90.00 | -178224.744 kJ/mol | 0.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.493 | 11.984 | 25.410 | 90.00 | 96.40 | 90.00 | -1520.708 eV | 1.05% | 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.