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) | 7.608 | 13.050 | 22.556 | 90.00 | 109.08 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 7.611 | 13.052 | 22.563 | 90.00 | 109.07 | 90.00 | -1393.312 eV | 0.02% | Download CIF |
| MACE-OFF | P21/c (14) | 7.594 | 12.835 | 21.186 | 90.00 | 106.32 | 90.00 | -163883.976 kJ/mol | 1.57% | Download CIF |
| UMA | P21/c (14) | 7.609 | 13.057 | 22.559 | 90.00 | 109.06 | 90.00 | -1392.316 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.682 | 12.817 | 22.876 | 90.00 | 109.61 | 90.00 | -1393.561 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.634 | 12.840 | 21.022 | 90.00 | 106.17 | 90.00 | -163883.978 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.734 | 13.011 | 21.654 | 90.00 | 107.55 | 90.00 | -1392.235 eV | 1.13% | 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.