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) | 7.817 | 8.604 | 15.982 | 90.00 | 116.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.658 | 8.444 | 15.666 | 90.00 | 115.12 | 90.00 | -645.498 eV | 1.10% | Download CIF |
| MACE-OFF | P21/c (14) | 7.515 | 8.391 | 15.510 | 90.00 | 114.00 | 90.00 | -82707.717 kJ/mol | 1.78% | Download CIF |
| UMA Best | P21/c (14) | 7.816 | 8.613 | 15.980 | 90.00 | 116.46 | 90.00 | -643.189 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.652 | 8.426 | 15.504 | 90.00 | 114.36 | 90.00 | -645.478 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.444 | 8.384 | 15.557 | 90.00 | 112.87 | 90.00 | -82707.636 kJ/mol | 2.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.728 | 8.537 | 15.701 | 90.00 | 115.00 | 90.00 | -643.131 eV | 0.75% | 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.