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) | 7.740 | 13.599 | 9.094 | 90.00 | 106.35 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.984 | 13.424 | 8.959 | 90.00 | 102.04 | 90.00 | -583.117 eV | 2.49% | Download CIF |
| MACE-OFF | P21 (4) | 7.572 | 13.603 | 8.646 | 90.00 | 105.93 | 90.00 | -68549.999 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21 (4) | 7.734 | 13.574 | 9.088 | 90.00 | 106.31 | 90.00 | -582.495 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 6.901 | 13.442 | 9.036 | 90.00 | 101.67 | 90.00 | -583.126 eV | 2.54% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.524 | 13.646 | 8.637 | 90.00 | 105.93 | 90.00 | -68549.990 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P21 (4) | 7.585 | 13.647 | 8.884 | 90.00 | 105.77 | 90.00 | -582.497 eV | 0.83% | 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.