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 (4) | 4.956 | 4.840 | 17.012 | 90.00 | 91.77 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.828 | 5.014 | 17.335 | 90.00 | 93.83 | 90.00 | -291.646 eV | 1.54% | Download CIF |
| MACE-OFF | P21 (4) | 4.946 | 4.786 | 16.272 | 90.00 | 92.56 | 90.00 | -44625.528 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21 (4) | 4.974 | 4.899 | 17.076 | 90.00 | 92.60 | 90.00 | -290.945 eV | 0.40% | Download CIF |
| GAFF+MACE | P21 (4) | 4.445 | 5.349 | 17.922 | 90.00 | 93.99 | 90.00 | -291.671 eV | 4.57% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.837 | 4.899 | 16.193 | 90.00 | 94.12 | 90.00 | -44625.522 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P21 (4) | 4.704 | 5.057 | 17.832 | 90.00 | 94.49 | 90.00 | -290.929 eV | 2.65% | 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.